N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205805
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ncc3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C22H21N3O3/c1-27-20-8-7-14(11-21(20)28-2)9-10-23-22(26)18-12-16-15-5-3-4-6-17(15)25-19(16)13-24-18/h3-8,11-13,25H,9-10H2,1-2H3,(H,23,26)
• InChIKey: IKKNVONEWAUOKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261715
• PubChem CID: 1774959

理论计算性质

• Acid pKa: 12.417956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0311563
• LogD (pH = 7.4): 3.031168
• Log P: 3.0311718
• 摩尔折射率: 107.2124 cm^3
• 极化性: 43.327522 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds