1-(3-aminoazepan-1-yl)-4-(2,4,5-trimethoxyphenyl)butane-1,4-dione

• ChemBase编号: 684386
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(c(cc(c(c1)OC)OC)OC)C(=O)CCC(=O)N1CC(N)CCCC1
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)CCC(=O)N1CCCCC(C1)N)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-16-11-18(26-3)17(25-2)10-14(16)15(22)7-8-19(23)21-9-5-4-6-13(20)12-21/h10-11,13H,4-9,12,20H2,1-3H3
• InChIKey: DSHBPCLMMWIPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminoazepan-1-yl)-4-(2,4,5-trimethoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-(3-aminoazepan-1-yl)-4-(2,4,5-trimethoxyphenyl)butane-1,4-dione
• 别名: 4-(3-aminoazepan-1-yl)-4-oxo-1-(2,4,5-trimethoxyphenyl)butan-1-one

理论计算性质

JChem

• Acid pKa: 14.52488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3148239
• LogD (pH = 7.4): -1.1597817
• Log P: 0.6363012
• 摩尔折射率: 98.1213 cm^3
• 极化性: 38.384884 Å^3
• 极化表面积: 91.09 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 91.09 Å^2
• 可自由旋转的化学键: 7