4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 625363
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OCC)CC(O)COCC1
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CCOCC(C1)O
• InChI: InChI=1S/C19H29NO4/c1-4-23-19-11-16(5-6-18(19)24-9-7-15(2)3)12-20-8-10-22-14-17(21)13-20/h5-7,11,17,21H,4,8-10,12-14H2,1-3H3
• InChIKey: GCAXWJPJOSNNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4-oxazepan-6-ol
• 别名: 4-{3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7186326
• LogD (pH = 7.4): 2.2361999
• Log P: 2.4685187
• 摩尔折射率: 96.4309 cm^3
• 极化性: 37.484684 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 3.71
• LOG S: -3.81
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7