3-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 856172
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C18H19F3N2O4/c1-11-16(27-7-6-26-11)17(25)22-13-8-15(24)23(10-13)9-12-4-2-3-5-14(12)18(19,20)21/h2-5,13H,6-10H2,1H3,(H,22,25)
• InChIKey: NRUZIASPBLVKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.803496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8130488
• LogD (pH = 7.4): 0.8130339
• Log P: 0.8130491
• 摩尔折射率: 91.995 cm^3
• 极化性: 33.93051 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4