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

• ChemBase编号: 377607
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)COc1ccc(cc1)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C26H29N3O5S/c1-18-4-6-20(7-5-18)34-16-24(31)28-10-8-21-25(22(33-3)14-23(30)29(21)12-11-28)26(32)27(2)15-19-9-13-35-17-19/h4-7,9,13-14,17H,8,10-12,15-16H2,1-3H3
• InChIKey: IXIMTCWROQGQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[2-(4-methylphenoxy)acetyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-[2-(4-methylphenoxy)acetyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[(4-methylphenoxy)acetyl]-7-oxo-N-(3-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: 16.571236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5442921
• LogD (pH = 7.4): 1.5442936
• Log P: 1.5442936
• 摩尔折射率: 136.1792 cm^3
• 极化性: 51.056004 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 2.6
• LOG S: -3.63
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6