methyl 3-{9-methoxy-7-oxo-10-[(thiophen-2-ylmethyl)carbamoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-3-carbonyl}benzoate

• ChemBase编号: 361166
• 分子式: C25H25N3O6S
• 平均质量: 495.5475
• 单一同位素质量: 495.14640654
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(C(=O)OC)ccc1)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccs1)OC
• InChI: InChI=1S/C25H25N3O6S/c1-33-20-14-21(29)28-11-10-27(24(31)16-5-3-6-17(13-16)25(32)34-2)9-8-19(28)22(20)23(30)26-15-18-7-4-12-35-18/h3-7,12-14H,8-11,15H2,1-2H3,(H,26,30)
• InChIKey: GKGQLLVNPGPUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{9-methoxy-7-oxo-10-[(thiophen-2-ylmethyl)carbamoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-3-carbonyl}benzoate
• IUPAC传统名: methyl 3-{9-methoxy-7-oxo-10-[(thiophen-2-ylmethyl)carbamoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-3-carbonyl}benzoate
• 别名: methyl 3-{[9-methoxy-7-oxo-10-{[(2-thienylmethyl)amino]carbonyl}-1,4,5,7-tetrahydropyrido[1,2-d][1,4]diazepin-3(2H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.608207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2803826
• LogD (pH = 7.4): 1.2803833
• Log P: 1.2803835
• 摩尔折射率: 132.7591 cm^3
• 极化性: 49.189484 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.83
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5