N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(hydroxymethyl)benzamide

• ChemBase编号: 362846
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N(C(=O)c1ccc(cc1)CO)(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1ccc(cc1)CO)C1CCCC1)OC
• InChI: InChI=1S/C22H27NO4/c1-26-20-11-12-21(27-2)18(13-20)14-23(19-5-3-4-6-19)22(25)17-9-7-16(15-24)8-10-17/h7-13,19,24H,3-6,14-15H2,1-2H3
• InChIKey: HKOULWUVVZKRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(hydroxymethyl)benzamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2677207
• LogD (pH = 7.4): 3.267721
• Log P: 3.267721
• 摩尔折射率: 105.6979 cm^3
• 极化性: 40.5594 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7