N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 549701
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)nonc1C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1nonc1C
• InChI: InChI=1S/C15H22N4O3/c1-10-14(18-22-17-10)15(21)16-11-8-13(20)19(9-11)12-6-4-2-3-5-7-12/h11-12H,2-9H2,1H3,(H,16,21)
• InChIKey: VYUSYVYHELVWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.808398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6411146
• LogD (pH = 7.4): 0.6410998
• Log P: 0.64111483
• 摩尔折射率: 80.3392 cm^3
• 极化性: 30.163197 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3