N-({1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 411688
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1c(CN2CCC(C2)CNC(=O)C)cc(cc1OC)Cl
• InChI: InChI=1S/C16H23ClN2O3/c1-11(20)18-8-12-4-5-19(9-12)10-13-6-14(17)7-15(21-2)16(13)22-3/h6-7,12H,4-5,8-10H2,1-3H3,(H,18,20)
• InChIKey: IXYDFXZYAHVALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-{[1-(5-chloro-2,3-dimethoxybenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.729428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69665056
• LogD (pH = 7.4): 0.93910235
• Log P: 1.2909579
• 摩尔折射率: 87.2757 cm^3
• 极化性: 33.986454 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6