4-(hydroxymethyl)-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)azepan-4-ol

• ChemBase编号: 743511
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: c1(CN2CCC(O)(CO)CCC2)c(OCc2c(C)cccc2)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C22H29NO3/c1-18-7-2-3-9-20(18)16-26-21-10-5-4-8-19(21)15-23-13-6-11-22(25,17-24)12-14-23/h2-5,7-10,24-25H,6,11-17H2,1H3
• InChIKey: VYMMNPDOQCJUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{2-[(2-methylbenzyl)oxy]benzyl}azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24413897
• LogD (pH = 7.4): 2.0052943
• Log P: 3.0639548
• 摩尔折射率: 105.2685 cm^3
• 极化性: 40.97517 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.03
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6