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

• ChemBase编号: 383449
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)C)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H29N3O4S/c1-17-13-18(6-7-21(17)31-2)16-27-9-8-20-24(25(30)26-15-19-5-4-12-33-19)22(32-3)14-23(29)28(20)11-10-27/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,30)
• InChIKey: DCZCYRHQHBYHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-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: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(4-methoxy-3-methylbenzyl)-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: 14.945484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41639724
• LogD (pH = 7.4): 1.9929534
• Log P: 2.2760608
• 摩尔折射率: 131.9091 cm^3
• 极化性: 49.50212 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5