4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)azepan-4-ol

• ChemBase编号: 819629
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(cc(cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-5-6-14(15(20)11-13)16(21)19-9-4-7-17(22,8-10-19)12-18(2)3/h5-6,11,20,22H,4,7-10,12H2,1-3H3
• InChIKey: GBXPRNQGYRSFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 8.225553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3106275
• LogD (pH = 7.4): 0.21484725
• Log P: 0.85941964
• 摩尔折射率: 88.2295 cm^3
• 极化性: 33.524487 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.44
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3