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

• ChemBase编号: 791301
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCC(=O)c2c3c(ccc2)cccc3)CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)18-9-6-15-24(16-14-18)22(26)13-12-21(25)20-11-5-8-17-7-3-4-10-19(17)20/h3-5,7-8,10-11,18H,6,9,12-16H2,1-2H3
• InChIKey: YZIIUZKSVFUXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-4-(naphthalen-1-yl)butane-1,4-dione
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-4-(naphthalen-1-yl)butane-1,4-dione
• 别名: 4-[4-(dimethylamino)-1-azepanyl]-1-(1-naphthyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.753562
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.715365
• LogD (pH = 7.4): 0.8319624
• Log P: 2.5298111
• 摩尔折射率: 105.5156 cm^3
• 极化性: 42.03537 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5