3-({1-[3-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 715654
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N)F
• InChI: InChI=1S/C20H20F2N2O3/c21-20(22)27-17-6-2-5-16(11-17)19(26)24-8-7-14(12-24)9-13-3-1-4-15(10-13)18(23)25/h1-6,10-11,14,20H,7-9,12H2,(H2,23,25)
• InChIKey: XVDFHMNTFJXTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[3-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[3-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2401078
• LogD (pH = 7.4): 3.2401085
• Log P: 3.2401085
• 摩尔折射率: 97.1889 cm^3
• 极化性: 36.073547 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6