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

• ChemBase编号: 385887
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(OC(C)C)cc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H29N3O5S/c1-17(2)34-20-6-4-19(5-7-20)26(32)28-10-8-21-24(25(31)27-15-18-9-13-35-16-18)22(33-3)14-23(30)29(21)12-11-28/h4-7,9,13-14,16-17H,8,10-12,15H2,1-3H3,(H,27,31)
• InChIKey: SHEKMWRBWPJGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-[4-(propan-2-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(4-isopropoxybenzoyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-isopropoxybenzoyl)-9-methoxy-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: 14.729947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7601779
• LogD (pH = 7.4): 1.7601787
• Log P: 1.7601788
• 摩尔折射率: 136.5803 cm^3
• 极化性: 50.9175 Å^3
• 极化表面积: 88.18 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: 2.74
• LOG S: -6.09
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5