N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 373742
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)ccc1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-14-22-23-24-26(14)18-10-6-7-15(11-18)20(28)21-16-12-19(27)25(13-16)17-8-4-2-3-5-9-17/h6-7,10-11,16-17H,2-5,8-9,12-13H2,1H3,(H,21,28)
• InChIKey: ANSHFMQHLWYCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.154176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6955376
• LogD (pH = 7.4): 1.6955382
• Log P: 1.6955382
• 摩尔折射率: 107.1247 cm^3
• 极化性: 40.281303 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.6
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4