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

• ChemBase编号: 697681
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N(CC1N(CCC1)C)C)c1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C21H26N2O2/c1-22-13-5-7-19(22)15-23(2)21(24)17-11-9-16(10-12-17)18-6-4-8-20(14-18)25-3/h4,6,8-12,14,19H,5,7,13,15H2,1-3H3
• InChIKey: OYGCOAFITOGQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
• 别名: 3'-methoxy-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34049612
• LogD (pH = 7.4): 2.0851936
• Log P: 3.2450013
• 摩尔折射率: 101.7595 cm^3
• 极化性: 40.355297 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5