4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 581156
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(O)COCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOCC(C1)O
• InChI: InChI=1S/C16H23NO3/c1-19-16-8-13-4-2-3-12(13)7-14(16)9-17-5-6-20-11-15(18)10-17/h7-8,15,18H,2-6,9-11H2,1H3
• InChIKey: BZYMCLVKBVDRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0122383665
• LogD (pH = 7.4): 1.5972621
• Log P: 1.9158214
• 摩尔折射率: 78.9821 cm^3
• 极化性: 30.639595 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.44
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3