N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 698989
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1ccccc1C1CNCC1)C)Cl
• InChI: InChI=1S/C20H23ClN2O2/c1-23(13-15-11-16(21)7-8-19(15)25-2)20(24)18-6-4-3-5-17(18)14-9-10-22-12-14/h3-8,11,14,22H,9-10,12-13H2,1-2H3
• InChIKey: XKSYHKJRAFLJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.054135937
• LogD (pH = 7.4): 0.31048533
• Log P: 3.1805348
• 摩尔折射率: 101.5534 cm^3
• 极化性: 38.892296 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5