3-(difluoromethoxy)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 756068
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C)F
• InChI: InChI=1S/C20H22F2N2O2/c1-23(19(25)16-6-5-9-18(12-16)26-20(21)22)13-15-10-11-24(14-15)17-7-3-2-4-8-17/h2-9,12,15,20H,10-11,13-14H2,1H3
• InChIKey: PKHABXYVWZCOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-(difluoromethoxy)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8643267
• LogD (pH = 7.4): 4.013563
• Log P: 4.0158405
• 摩尔折射率: 97.4697 cm^3
• 极化性: 36.161865 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6