2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 353607
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-13(2)27-18(22-12)7-8-20-19(25)15-10-26-17(23-15)9-24-11-21-14-5-3-4-6-16(14)24/h3-6,10-11H,7-9H2,1-2H3,(H,20,25)
• InChIKey: AQPIZFLZNDYQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.390608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8747666
• LogD (pH = 7.4): 2.148055
• Log P: 2.1535537
• 摩尔折射率: 101.6125 cm^3
• 极化性: 39.40943 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.23
• LOG S: -5.71
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6