4-(hydroxymethyl)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}azepan-4-ol

• ChemBase编号: 786727
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: c1(cc(c(cc1OC)C)CN1CCC(O)(CO)CCC1)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C19H31NO3/c1-14(2)17-11-16(15(3)10-18(17)23-4)12-20-8-5-6-19(22,13-21)7-9-20/h10-11,14,21-22H,5-9,12-13H2,1-4H3
• InChIKey: MEVACQYAAKDSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52289516
• LogD (pH = 7.4): 1.1408474
• Log P: 2.5844908
• 摩尔折射率: 94.8467 cm^3
• 极化性: 36.822464 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.51
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5