2-(3-methyl-1,2-oxazol-5-yl)-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 452510
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-13-19(26-22-14)18-9-6-12-24(18)20(25)21-16-7-5-8-17(15(16)2)23-10-3-4-11-23/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: IKURMPDBFBWREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-methyl-3-(pyrrol-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.373286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.405653
• LogD (pH = 7.4): 3.4056566
• Log P: 3.405657
• 摩尔折射率: 111.9195 cm^3
• 极化性: 38.21673 Å^3
• 极化表面积: 63.3 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3