1-{4-[(2-hydroxy-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 704004
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)COC)CCN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C16H24N2O4/c1-21-12-15(19)18-8-4-7-17(9-10-18)11-13-5-3-6-14(22-2)16(13)20/h3,5-6,20H,4,7-12H2,1-2H3
• InChIKey: OPWUXZYJEIXMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxy-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxy-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 2-methoxy-6-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.259944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0849557
• LogD (pH = 7.4): -0.33142674
• Log P: 0.13401452
• 摩尔折射率: 84.6849 cm^3
• 极化性: 32.73741 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5