1-(4-hydroxy-4-methylazepan-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 654764
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(O)(CCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(CC1)(C)O
• InChI: InChI=1S/C18H25NO4/c1-18(22)10-3-12-19(13-11-18)17(21)9-8-16(20)14-4-6-15(23-2)7-5-14/h4-7,22H,3,8-13H2,1-2H3
• InChIKey: VXQHWPMBSMWYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-methylazepan-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-(4-hydroxy-4-methylazepan-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-(4-hydroxy-4-methylazepan-1-yl)-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.775798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9544931
• LogD (pH = 7.4): 0.9544932
• Log P: 0.9544933
• 摩尔折射率: 88.44 cm^3
• 极化性: 34.263542 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.08
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5