2,6-dihydroxy-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}benzamide

• ChemBase编号: 376268
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C20H24N2O3/c1-21(20(25)19-17(23)9-6-10-18(19)24)13-15-7-2-3-8-16(15)14-22-11-4-5-12-22/h2-3,6-10,23-24H,4-5,11-14H2,1H3
• InChIKey: JLHIYPBWEBEFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.9822717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90772074
• LogD (pH = 7.4): 2.4718235
• Log P: 2.8363814
• 摩尔折射率: 99.5879 cm^3
• 极化性: 37.646397 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5