N-cyclohexyl-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207112
• 分子式: C27H29N3O
• 平均质量: 411.53866
• 单一同位素质量: 411.23106256
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
• InChI: InChI=1S/C27H29N3O/c1-17(2)18-12-14-19(15-13-18)25-26-22(21-10-6-7-11-23(21)29-26)16-24(30-25)27(31)28-20-8-4-3-5-9-20/h6-7,10-17,20,29H,3-5,8-9H2,1-2H3,(H,28,31)
• InChIKey: XTPXGVKAQISSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-(4-isopropylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263022
• PubChem CID: 5576849

理论计算性质

• Acid pKa: 12.394094
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.4107294
• LogD (pH = 7.4): 6.4107313
• Log P: 6.410735
• 摩尔折射率: 124.8876 cm^3
• 极化性: 51.907677 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds