1-(3,5-dichloro-4-methylbenzoyl)-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 818333
• 分子式: C17H24Cl2N2O2
• 平均质量: 359.29066
• 单一同位素质量: 358.12148338
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C17H24Cl2N2O2/c1-12-14(18)9-13(10-15(12)19)16(22)21-7-4-5-17(23,6-8-21)11-20(2)3/h9-10,23H,4-8,11H2,1-3H3
• InChIKey: DHEIQQVLNSGVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5049936
• LogD (pH = 7.4): 1.003762
• Log P: 2.7705846
• 摩尔折射率: 95.8582 cm^3
• 极化性: 36.689846 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3