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

• ChemBase编号: 313952
• 分子式: C23H27N5O5
• 平均质量: 453.49098
• 单一同位素质量: 453.20121899
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27N5O5/c1-15-18(26-33-25-15)13-24-23(30)22-19-7-8-27(14-16-5-4-6-17(11-16)31-2)9-10-28(19)21(29)12-20(22)32-3/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,24,30)
• InChIKey: QDGRGXVTPFIHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(3-methoxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(3-methoxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(3-methoxybenzyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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: 13.289387
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0881743
• LogD (pH = 7.4): -0.5764984
• Log P: -0.3485545
• 摩尔折射率: 124.4179 cm^3
• 极化性: 46.013172 Å^3
• 极化表面积: 110.03 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: 8
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.74
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 5