4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]azepan-4-ol

• ChemBase编号: 375070
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)14-19(25)8-5-12-23(13-9-19)18(24)16-7-4-3-6-15(16)17-20-10-11-21-17/h3-4,6-7,10-11,25H,5,8-9,12-14H2,1-2H3,(H,20,21)
• InChIKey: DZXRIQGOUBTHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 12.3506365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8858392
• LogD (pH = 7.4): -0.8303892
• Log P: 0.95537394
• 摩尔折射率: 109.2638 cm^3
• 极化性: 38.233936 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.44
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4