2-ethyl-4-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 651372
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C20H23N3O2/c1-3-18-22-12(2)19(25-18)20(24)21-11-13-8-9-17-15(10-13)14-6-4-5-7-16(14)23-17/h8-10,23H,3-7,11H2,1-2H3,(H,21,24)
• InChIKey: OJGAQJRPOQQKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.899171
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9040077
• LogD (pH = 7.4): 2.9040084
• Log P: 2.9040084
• 摩尔折射率: 97.4919 cm^3
• 极化性: 37.629887 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.33
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4