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

• ChemBase编号: 447432
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)14-19(25)8-3-11-22(12-9-19)18(24)16-4-6-17(7-5-16)23-13-10-20-15-23/h4-7,10,13,15,25H,3,8-9,11-12,14H2,1-2H3
• InChIKey: GAKUJAUWWDYZKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.938678
• LogD (pH = 7.4): -0.987133
• Log P: 0.8122382
• 摩尔折射率: 109.1558 cm^3
• 极化性: 38.2358 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.02
• LOG S: -2.99
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4