2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase编号: 444959
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H21ClN2O2/c1-12-8-9-13(2)19-18(12)14(3)20(23-19)21(25)24-10-15(11-24)26-17-7-5-4-6-16(17)22/h4-9,15,23H,10-11H2,1-3H3
• InChIKey: LEYXBHSDQOQGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• 别名: 2-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.194126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.966602
• LogD (pH = 7.4): 4.966602
• Log P: 4.966602
• 摩尔折射率: 104.0756 cm^3
• 极化性: 40.61077 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 3.2
• LOG S: -4.62
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3