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

• ChemBase ID: 388458
• Molecular Formular: C25H35N3O3S
• Molecular Mass: 457.6287
• Monoisotopic Mass: 457.239913
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CCC=C(C)C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C25H35N3O3S/c1-18(2)6-5-7-19(3)16-27-10-8-21-24(25(30)26-15-20-9-13-32-17-20)22(31-4)14-23(29)28(21)12-11-27/h6,9,13-14,17,19H,5,7-8,10-12,15-16H2,1-4H3,(H,26,30)
• InChIKey: SJWDXBAQYHHVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylhept-5-en-1-yl)-9-methoxy-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-(2,6-dimethylhept-5-en-1-yl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2,6-dimethyl-5-hepten-1-yl)-9-methoxy-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: 15.127151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45390287
• LogD (pH = 7.4): 2.2226868
• Log P: 2.9674158
• Molar Refractivity: 133.5548 cm^3
• Polarizability: 50.104004 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.52
• LOG S: -5.74
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 8