3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 423238
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C26H30N4O6/c1-16-20(17(2)36-28-16)13-23(31)29-10-9-21-25(22(35-4)14-24(32)30(21)12-11-29)26(33)27-15-18-5-7-19(34-3)8-6-18/h5-8,14H,9-13,15H2,1-4H3,(H,27,33)
• InChIKey: PSCMSFTXBADCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-methoxy-N-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.639198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11805218
• LogD (pH = 7.4): -0.118004546
• Log P: -0.11800391
• 摩尔折射率: 135.5417 cm^3
• 极化性: 50.177177 Å^3
• 极化表面积: 114.21 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: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.63
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 5