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

• ChemBase编号: 852879
• 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)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H19N5O2/c1-14-22-17-7-3-4-8-19(17)25(14)13-16-10-18(23-27-16)20(26)24(2)12-15-6-5-9-21-11-15/h3-11H,12-13H2,1-2H3
• InChIKey: KNENHEJLCCRMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0843426
• LogD (pH = 7.4): 1.783645
• Log P: 1.8059078
• 摩尔折射率: 101.1935 cm^3
• 极化性: 38.958794 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.27
• LOG S: -3.26
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5