1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 327512
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)CN1CCC(O)(CO)CCC1
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C19H31NO4/c1-4-23-17-8-7-16(18(15(17)3)24-5-2)13-20-11-6-9-19(22,14-21)10-12-20/h7-8,21-22H,4-6,9-14H2,1-3H3
• InChIKey: FXOALILHGXHFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(2,4-diethoxy-3-methylbenzyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7317799
• LogD (pH = 7.4): 1.0423149
• Log P: 1.8954263
• 摩尔折射率: 96.6163 cm^3
• 极化性: 37.578083 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.22
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7