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

• ChemBase编号: 330559
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nocc1)C2C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)c1nocc1
• InChI: InChI=1S/C21H23N3O2/c25-21(18-11-13-26-23-18)24-12-10-16-15-8-4-5-9-17(15)22-19(16)20(24)14-6-2-1-3-7-14/h4-5,8-9,11,13-14,20,22H,1-3,6-7,10,12H2
• InChIKey: NTZHRROVIMOCND-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}-1,2-oxazole
• IUPAC传统名: 3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• 别名: 1-cyclohexyl-2-(isoxazol-3-ylcarbonyl)-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): 3.978809
• LogD (pH = 7.4): 3.978809
• Log P: 3.978809
• 摩尔折射率: 100.3012 cm^3
• 极化性: 39.059723 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.02
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2