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

• ChemBase编号: 364496
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC1)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)CC1CC1
• InChI: InChI=1S/C20H25N3O3S/c1-26-17-10-18(24)23-8-7-22(12-14-2-3-14)6-4-16(23)19(17)20(25)21-11-15-5-9-27-13-15/h5,9-10,13-14H,2-4,6-8,11-12H2,1H3,(H,21,25)
• InChIKey: XBAXJJPYMGIMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-9-methoxy-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: 3-(cyclopropylmethyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(cyclopropylmethyl)-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: 15.126321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2840931
• LogD (pH = 7.4): 0.40452015
• Log P: 0.84397554
• 摩尔折射率: 107.95 cm^3
• 极化性: 40.433186 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.37
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5