4-chloro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,3-dimethylbenzamide

• ChemBase编号: 743750
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: C(=O)(N(CC1CN(CC1)CCOC)C)c1cc(c(cc1)Cl)C
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)c1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C17H25ClN2O2/c1-13-10-15(4-5-16(13)18)17(21)19(2)11-14-6-7-20(12-14)8-9-22-3/h4-5,10,14H,6-9,11-12H2,1-3H3
• InChIKey: WVINBGZMCWILLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,3-dimethylbenzamide
• IUPAC传统名: 4-chloro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,3-dimethylbenzamide
• 别名: 4-chloro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,3-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7388169
• LogD (pH = 7.4): 0.88529783
• Log P: 2.4261236
• 摩尔折射率: 91.3886 cm^3
• 极化性: 34.861088 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6