3-(1-benzothiophen-2-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 362022
• Molecular Formular: C26H27N3O4S
• Molecular Mass: 477.57528
• Monoisotopic Mass: 477.17222736
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sc3c(c1)cccc3)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H27N3O4S/c1-17(21-7-5-13-33-21)27-26(31)25-20-9-10-28(11-12-29(20)24(30)15-22(25)32-2)16-19-14-18-6-3-4-8-23(18)34-19/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,27,31)
• InChIKey: DINSWHBHJIMCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzothiophen-2-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(1-benzothiophen-2-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(1-benzothien-2-ylmethyl)-N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.107851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15613441
• LogD (pH = 7.4): 1.8998483
• Log P: 2.4927154
• Molar Refractivity: 133.4487 cm^3
• Polarizability: 51.424572 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -5.28
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5