N-[(3,4-dimethoxyphenyl)methyl]-2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]acetamide

• ChemBase编号: 849446
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: N1(CC(=O)NCc2cc(c(cc2)OC)OC)CCC(O)(CO)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C18H28N2O5/c1-24-15-5-4-14(10-16(15)25-2)11-19-17(22)12-20-8-3-6-18(23,13-21)7-9-20/h4-5,10,21,23H,3,6-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: KAGFCDAGVNOJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.814243
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4148102
• LogD (pH = 7.4): -0.78317577
• Log P: -0.4368942
• 摩尔折射率: 94.8814 cm^3
• 极化性: 37.0531 Å^3
• 极化表面积: 91.26 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: 6
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.92
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 7