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

• ChemBase编号: 739062
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H23N3O2/c1-12(2)18-10-19(25-23-18)20(24)21-11-13-7-8-17-15(9-13)14-5-3-4-6-16(14)22-17/h7-10,12,22H,3-6,11H2,1-2H3,(H,21,24)
• InChIKey: MYEGGMGBPJGPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.427367
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7465827
• LogD (pH = 7.4): 3.746548
• Log P: 3.746584
• 摩尔折射率: 98.3583 cm^3
• 极化性: 37.70768 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: 3.56
• LOG S: -4.69
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4