4-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 629871
• 分子式: C16H17F3N2O2S
• 平均质量: 358.3785896
• 单一同位素质量: 358.09628345
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1c(sc(c1C)C)n1cccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2S/c1-10-11(2)24-15(20-5-3-4-6-20)13(10)14(22)21-7-8-23-12(9-21)16(17,18)19/h3-6,12H,7-9H2,1-2H3
• InChIKey: PMHAPKPKEDJLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.13484
• LogD (pH = 7.4): 4.13484
• Log P: 4.13484
• 摩尔折射率: 95.2402 cm^3
• 极化性: 31.252413 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: 2.9
• LOG S: -4.29
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3