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

• ChemBase编号: 368223
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H32N4O3S/c1-17-10-19(3)20(11-18(17)2)13-29-7-6-22-25(23(33-5)12-24(31)30(22)9-8-29)26(32)28(4)14-21-15-34-16-27-21/h10-12,15-16H,6-9,13-14H2,1-5H3
• InChIKey: YFSWFGFLNCKVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(2,4,5-trimethylbenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12776648
• LogD (pH = 7.4): 1.8802519
• Log P: 2.5116343
• 摩尔折射率: 138.2213 cm^3
• 极化性: 51.470795 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.76
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5