3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 725533
• 分子式: C18H18ClF3N2O2
• 平均质量: 386.7959296
• 单一同位素质量: 386.10089017
• SMILES: C(C1CN(C(=O)CCc2[nH]c(cc2)c2ccc(cc2)Cl)CCO1)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1ccc([nH]1)CCC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H18ClF3N2O2/c19-13-3-1-12(2-4-13)15-7-5-14(23-15)6-8-17(25)24-9-10-26-16(11-24)18(20,21)22/h1-5,7,16,23H,6,8-11H2
• InChIKey: UGMVHZHXJROHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.191332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.507584
• LogD (pH = 7.4): 3.507584
• Log P: 3.507584
• 摩尔折射率: 92.3858 cm^3
• 极化性: 35.976345 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.45
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5