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

• ChemBase编号: 424840
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2c(nco2)C)C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: Cc1ncoc1C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N3O2/c1-14-21(27-13-23-14)22(26)25-12-11-17-16-9-5-6-10-18(16)24-19(17)20(25)15-7-3-2-4-8-15/h5-6,9-10,13,15,20,24H,2-4,7-8,11-12H2,1H3
• InChIKey: KEOFZGDFUBXCOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2216759
• LogD (pH = 7.4): 3.2216759
• Log P: 3.221676
• 摩尔折射率: 104.4096 cm^3
• 极化性: 40.820908 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: 3.96
• LOG S: -5.18
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2