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

• ChemBase编号: 387339
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1c(=O)oc3c1cccc3)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C25H30N4O6/c1-16(2)8-10-26-24(32)23-18-9-11-27(12-13-28(18)21(30)14-20(23)34-3)22(31)15-29-17-6-4-5-7-19(17)35-25(29)33/h4-7,14,16H,8-13,15H2,1-3H3,(H,26,32)
• InChIKey: BJOAVTQZOGYBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.908387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2933161
• LogD (pH = 7.4): 0.29331732
• Log P: 0.29331735
• 摩尔折射率: 129.804 cm^3
• 极化性: 48.90969 Å^3
• 极化表面积: 108.49 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: 2.04
• LOG S: -4.3
• 极化表面积: 115.78 Å^2
• 可自由旋转的化学键: 5