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

• ChemBase编号: 205110
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O2/c1-14(2)15-7-9-16(10-8-15)21-22-18(17-5-3-4-6-19(17)25-22)13-20(26-21)23(28)24-11-12-27/h3-10,13-14,25,27H,11-12H2,1-2H3,(H,24,28)
• InChIKey: YUGXABCGCIYSLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261020
• PubChem CID: 5575600

理论计算性质

• Acid pKa: 12.394819
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.921357
• LogD (pH = 7.4): 3.9213588
• Log P: 3.9213629
• 摩尔折射率: 110.1657 cm^3
• 极化性: 45.81424 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 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