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

• ChemBase编号: 536562
• 分子式: C23H26N4O4S
• 平均质量: 454.54194
• 单一同位素质量: 454.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nccs1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C23H26N4O4S/c1-30-18-6-4-3-5-16(18)14-25-23(29)22-17-7-9-26(15-20-24-8-12-32-20)10-11-27(17)21(28)13-19(22)31-2/h3-6,8,12-13H,7,9-11,14-15H2,1-2H3,(H,25,29)
• InChIKey: QBQQKUIJMVCBHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.005649796
• LogD (pH = 7.4): 0.56683
• Log P: 0.5817174
• 摩尔折射率: 124.5134 cm^3
• 极化性: 46.884796 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.57
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5