2-methoxy-6-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenol

• ChemBase编号: 348392
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cccc(c1O)OC
• InChI: InChI=1S/C20H22N2O3/c1-24-14-6-7-17-15(10-14)16-12-22(9-8-18(16)21-17)11-13-4-3-5-19(25-2)20(13)23/h3-7,10,21,23H,8-9,11-12H2,1-2H3
• InChIKey: CKVORSJMYAQPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenol
• 别名: 2-methoxy-6-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.206659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9912611
• LogD (pH = 7.4): 2.5563996
• Log P: 2.7269902
• 摩尔折射率: 98.5046 cm^3
• 极化性: 38.85655 Å^3
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.37
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 4