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

• ChemBase编号: 487580
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1cnc3c1cccc3)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C25H25N5O4S/c1-34-21-13-22(31)30-11-10-28(23(32)15-29-16-27-18-6-2-3-7-19(18)29)9-8-20(30)24(21)25(33)26-14-17-5-4-12-35-17/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,26,33)
• InChIKey: OWLBWRMAGLWKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(1,3-benzodiazol-1-yl)acetyl]-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1H-benzimidazol-1-ylacetyl)-9-methoxy-7-oxo-N-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.848676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33185613
• LogD (pH = 7.4): 0.60182756
• Log P: 0.6072411
• 摩尔折射率: 133.3694 cm^3
• 极化性: 51.06909 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.26
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5