2-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 403373
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN2O2/c1-22-17-8-7-16(25-2)11-14(17)12-19(22)20(24)23-10-9-18(23)13-3-5-15(21)6-4-13/h3-8,11-12,18H,9-10H2,1-2H3
• InChIKey: OHBHIIJHLPQJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-methoxy-1-methylindole
• 别名: 2-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-5-methoxy-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1713831
• LogD (pH = 7.4): 3.1713831
• Log P: 3.1713831
• 摩尔折射率: 94.6493 cm^3
• 极化性: 36.68096 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.28
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3