N-{2-methyl-5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 568312
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc(NC(=O)C3CC3)c(cc2)C)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H22N4O3/c1-11-5-6-14(10-15(11)20-18(24)13-7-8-13)19(25)23-9-3-4-16(23)17-12(2)21-26-22-17/h5-6,10,13,16H,3-4,7-9H2,1-2H3,(H,20,24)
• InChIKey: KMIFOQRSDTYCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-methyl-5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenyl}cyclopropanecarboxamide
• 别名: N-(2-methyl-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9460803
• LogD (pH = 7.4): 1.9460802
• Log P: 1.9460804
• 摩尔折射率: 98.572 cm^3
• 极化性: 35.918243 Å^3
• 极化表面积: 88.33 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: 1.35
• LOG S: -2.94
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4