N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208885
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C27H27N3O2/c1-32-20-13-11-19(12-14-20)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-18-7-3-2-4-8-18/h5-7,9-14,17,29H,2-4,8,15-16H2,1H3,(H,28,31)
• InChIKey: KBDBFWVTKCXJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164264795
• PubChem CID: 5582489

理论计算性质

• Acid pKa: 12.412935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2840967
• LogD (pH = 7.4): 5.284099
• Log P: 5.284103
• 摩尔折射率: 127.4188 cm^3
• 极化性: 52.36886 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 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