3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 517977
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C21H22N2O3/c1-13-20(17-12-15(24)7-8-19(17)22(13)2)21(25)23-10-9-18(23)14-5-4-6-16(11-14)26-3/h4-8,11-12,18,24H,9-10H2,1-3H3
• InChIKey: ZJLZPELVSZHFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0046327
• LogD (pH = 7.4): 3.0012584
• Log P: 3.004676
• 摩尔折射率: 101.686 cm^3
• 极化性: 39.40386 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.82
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3