5-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 751050
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(no2)c2cnccc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-19-7-16(13-25(19)12-14-3-1-5-21-9-14)20(27)23-11-17-8-18(24-28-17)15-4-2-6-22-10-15/h1-6,8-10,16H,7,11-13H2,(H,23,27)
• InChIKey: JRVOIBRWJIADOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.132938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3176133
• LogD (pH = 7.4): -0.23054078
• Log P: -0.22932422
• 摩尔折射率: 100.9545 cm^3
• 极化性: 39.646164 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: -1.65
• LOG S: -0.55
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6