2,3-difluoro-6-methoxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 671344
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N(CC1CCN(C1)c1ccccc1)C)F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-23(20(25)18-17(26-2)9-8-16(21)19(18)22)12-14-10-11-24(13-14)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
• InChIKey: LEAYTZNFFNJYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-6-methoxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 2,3-difluoro-6-methoxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 2,3-difluoro-6-methoxy-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): 3.2229724
• LogD (pH = 7.4): 3.3722086
• Log P: 3.374486
• 摩尔折射率: 97.8936 cm^3
• 极化性: 36.098053 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5