10,10-dimethyl-9-[(E)-N-phenylcarboximidoyl]-6H,7H,8H,10H-pyrido[1,2-a]indol-7-ol

• ChemBase编号: 210673
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: C12=C(/C=N/c3ccccc3)CC(CN1c1c(C2(C)C)cccc1)O
• Canonical SMILES: OC1CC(=C2N(C1)c1ccccc1C2(C)C)/C=N/c1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-21(2)18-10-6-7-11-19(18)23-14-17(24)12-15(20(21)23)13-22-16-8-4-3-5-9-16/h3-11,13,17,24H,12,14H2,1-2H3/b22-13+
• InChIKey: GMZNFWJACWWJFX-LPYMAVHISA-N

名称和登记号

名称

• IUPAC标准名: 10,10-dimethyl-9-[(E)-N-phenylcarboximidoyl]-6H,7H,8H,10H-pyrido[1,2-a]indol-7-ol
• IUPAC传统名: 10,10-dimethyl-9-[(E)-N-phenylcarboximidoyl]-6H,7H,8H-pyrido[1,2-a]indol-7-ol

登记号

• PubChem SID: 164266583
• PubChem CID: 4836921

理论计算性质

• Acid pKa: 14.779097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2041538
• LogD (pH = 7.4): 3.7886214
• Log P: 3.805321
• 摩尔折射率: 101.1524 cm^3
• 极化性: 37.287792 Å^3
• 极化表面积: 35.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds