5-chloro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase编号: 572554
• 分子式: C15H14ClF3N2O2
• 平均质量: 346.7320696
• 单一同位素质量: 346.06959004
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N2O2/c1-8-10-6-9(16)2-3-11(10)20-13(8)14(22)21-4-5-23-12(7-21)15(17,18)19/h2-3,6,12,20H,4-5,7H2,1H3
• InChIKey: SDKMEBXZCPGWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• 别名: 5-chloro-3-methyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.397011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2038302
• LogD (pH = 7.4): 3.20383
• Log P: 3.2038302
• 摩尔折射率: 79.9346 cm^3
• 极化性: 30.51688 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2