5-chloro-3-methyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 703901
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H19ClN2O2/c1-12-5-3-4-6-18(12)25-15-10-23(11-15)20(24)19-13(2)16-9-14(21)7-8-17(16)22-19/h3-9,15,22H,10-11H2,1-2H3
• InChIKey: BTGOBHOMECTRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• 别名: 5-chloro-3-methyl-2-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.396867
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4531803
• LogD (pH = 7.4): 4.4531803
• Log P: 4.4531803
• 摩尔折射率: 99.0344 cm^3
• 极化性: 38.829258 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: 2.98
• LOG S: -4.33
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3