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

• ChemBase编号: 435385
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(ncoc1CC)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCc1ocnc1C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H21N3O2/c1-2-17-18(21-11-24-17)19(23)20-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22-16/h7-9,11,22H,2-6,10H2,1H3,(H,20,23)
• InChIKey: ZOQZGUPSOGWFCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17148
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1369705
• LogD (pH = 7.4): 3.1369705
• Log P: 3.1369705
• 摩尔折射率: 93.257 cm^3
• 极化性: 35.86479 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: 3.45
• LOG S: -4.5
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4