N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 397841
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(Cc2cc(C(=O)Nc3cc(c(cc3)OC)OC)ccc2)C(CCC1)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1cccc(c1)CN1CCCC1C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-5-11-23(15)14-16-7-4-8-17(12-16)21(24)22-18-9-10-19(25-2)20(13-18)26-3/h4,7-10,12-13,15H,5-6,11,14H2,1-3H3,(H,22,24)
• InChIKey: LRRGRFFNVGQJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• 别名: N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.729619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52875054
• LogD (pH = 7.4): 2.249766
• Log P: 3.5135574
• 摩尔折射率: 105.0204 cm^3
• 极化性: 39.815166 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: 3.39
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6