1-[4-(dimethylamino)azepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 635797
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(N(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C19H28N2O3/c1-20(2)16-5-4-13-21(14-12-16)19(23)11-10-18(22)15-6-8-17(24-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: VTFZKULIKORKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[4-(dimethylamino)azepan-1-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.146822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.862513
• LogD (pH = 7.4): -0.3151856
• Log P: 1.3826631
• 摩尔折射率: 95.5286 cm^3
• 极化性: 37.00109 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6