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

• ChemBase编号: 716840
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCCc1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-14-23-17-6-2-3-7-19(17)25(14)13-16-11-18(24-27-16)20(26)22-10-8-15-5-4-9-21-12-15/h2-7,9,11-12H,8,10,13H2,1H3,(H,22,26)
• InChIKey: AOZSTTZYISAJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.327704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1307104
• LogD (pH = 7.4): 1.8483298
• Log P: 1.870893
• 摩尔折射率: 101.0518 cm^3
• 极化性: 38.960773 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6