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

• ChemBase编号: 772210
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H20N4O2S/c1-13-8-9-27-19(13)12-23(3)20(25)17-10-15(26-22-17)11-24-14(2)21-16-6-4-5-7-18(16)24/h4-10H,11-12H2,1-3H3
• InChIKey: NUZZCSVJRXHDCA-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-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8005917
• LogD (pH = 7.4): 3.4286299
• Log P: 3.449883
• 摩尔折射率: 105.2815 cm^3
• 极化性: 40.273388 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5