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

• ChemBase编号: 600448
• 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)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCCc1sccc1C
• InChI: InChI=1S/C20H20N4O2S/c1-13-8-10-27-19(13)7-9-21-20(25)17-11-15(26-23-17)12-24-14(2)22-16-5-3-4-6-18(16)24/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,21,25)
• InChIKey: IXSDGXZTFBOEOQ-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-(3-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(3-methyl-2-thienyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.327343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8655767
• LogD (pH = 7.4): 3.4936104
• Log P: 3.5148683
• 摩尔折射率: 105.2502 cm^3
• 极化性: 40.273834 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6