N-[4-(difluoromethoxy)-2-methylphenyl]-3-methoxypyrrolidine-1-carboxamide

• ChemBase编号: 507349
• 分子式: C14H18F2N2O3
• 平均质量: 300.3011264
• 单一同位素质量: 300.12854889
• SMILES: C(=O)(N1CC(CC1)OC)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C14H18F2N2O3/c1-9-7-10(21-13(15)16)3-4-12(9)17-14(19)18-6-5-11(8-18)20-2/h3-4,7,11,13H,5-6,8H2,1-2H3,(H,17,19)
• InChIKey: HYEMCSFZKBFWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)-2-methylphenyl]-3-methoxypyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)-2-methylphenyl]-3-methoxypyrrolidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-3-methoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5084975
• LogD (pH = 7.4): 2.5084975
• Log P: 2.5084975
• 摩尔折射率: 74.5145 cm^3
• 极化性: 27.536882 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4