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

• ChemBase编号: 693734
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H21N5O2/c1-15-23-18-8-3-4-9-20(18)26(15)14-17-13-19(24-28-17)21(27)25(2)12-10-16-7-5-6-11-22-16/h3-9,11,13H,10,12,14H2,1-2H3
• InChIKey: WQWLKAGNVTWWND-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-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4311284
• LogD (pH = 7.4): 2.1025548
• Log P: 2.1243925
• 摩尔折射率: 105.3707 cm^3
• 极化性: 40.802387 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.18
• LOG S: -3.92
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6