4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]azepan-4-ol

• ChemBase编号: 416111
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1(Cc2cc3c(cc(cc3)OC)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C19H25NO3/c1-23-18-6-5-16-11-15(3-4-17(16)12-18)13-20-9-2-7-19(22,14-21)8-10-20/h3-6,11-12,21-22H,2,7-10,13-14H2,1H3
• InChIKey: JLRUNYFYQWMVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(6-methoxy-2-naphthyl)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.83644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4267315
• LogD (pH = 7.4): 0.1239582
• Log P: 1.8155371
• 摩尔折射率: 92.0649 cm^3
• 极化性: 37.13572 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.98
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4