3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-5-propyl-1,2-oxazole

• ChemBase编号: 664504
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1noc(c1)CCC)C2C1CCCCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H29N3O2/c1-2-8-17-15-21(26-29-17)24(28)27-14-13-19-18-11-6-7-12-20(18)25-22(19)23(27)16-9-4-3-5-10-16/h6-7,11-12,15-16,23,25H,2-5,8-10,13-14H2,1H3
• InChIKey: DATRJRRMFFFMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-5-propyl-1,2-oxazole
• IUPAC传统名: 3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-5-propyl-1,2-oxazole
• 别名: 1-cyclohexyl-2-[(5-propylisoxazol-3-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1454616
• LogD (pH = 7.4): 5.1454616
• Log P: 5.1454616
• 摩尔折射率: 114.5759 cm^3
• 极化性: 44.51119 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.62
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4