5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 747560
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-14(9-15-5-4-8-21-11-15)23-20(26)18-10-16(27-24-18)12-25-13-22-17-6-2-3-7-19(17)25/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,26)
• InChIKey: ZUMUWHPRABGFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(1-methyl-2-pyridin-3-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.449828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7912929
• LogD (pH = 7.4): 2.1574707
• Log P: 2.1644032
• 摩尔折射率: 101.0299 cm^3
• 极化性: 39.04012 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.06
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6