3-(1H-indole-6-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 723105
• Molecular Formular: C26H26N4O4S
• Molecular Mass: 490.57404
• Monoisotopic Mass: 490.16747633
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H26N4O4S/c1-28(15-17-7-12-35-16-17)26(33)24-21-6-9-29(10-11-30(21)23(31)14-22(24)34-2)25(32)19-4-3-18-5-8-27-20(18)13-19/h3-5,7-8,12-14,16,27H,6,9-11,15H2,1-2H3
• InChIKey: SIBORXWMBLCWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indole-6-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(1H-indole-6-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(1H-indol-6-ylcarbonyl)-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4669034
• LogD (pH = 7.4): 1.4669051
• Log P: 1.4669051
• Molar Refractivity: 136.9329 cm^3
• Polarizability: 51.726402 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -5.71
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 4