5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 404011
• 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)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c1-13-6-5-7-15(22-13)11-21-20(26)18-10-16(27-24-18)12-25-14(2)23-17-8-3-4-9-19(17)25/h3-10H,11-12H2,1-2H3,(H,21,26)
• InChIKey: AHGXYRNUGQJICB-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-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.192613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0594392
• LogD (pH = 7.4): 1.7726103
• Log P: 1.7950739
• 摩尔折射率: 100.3661 cm^3
• 极化性: 38.883526 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.39
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5