3-(difluoromethoxy)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 705839
• 分子式: C13H16F2N2O3
• 平均质量: 286.2745464
• 单一同位素质量: 286.11289882
• SMILES: C(=O)(NCC1(CCNC1)O)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)NCC1(O)CNCC1)F
• InChI: InChI=1S/C13H16F2N2O3/c14-12(15)20-10-3-1-2-9(6-10)11(18)17-8-13(19)4-5-16-7-13/h1-3,6,12,16,19H,4-5,7-8H2,(H,17,18)
• InChIKey: CKDLENLBVVBJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
• 别名: 3-(difluoromethoxy)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.880592
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.599217
• LogD (pH = 7.4): -2.1922643
• Log P: 0.6341143
• 摩尔折射率: 67.9781 cm^3
• 极化性: 25.896332 Å^3
• 极化表面积: 70.59 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: 3
• Log P: -0.33
• LOG S: -2.32
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5