4-[(dimethylamino)methyl]-4-hydroxy-N-[4-(1H-imidazol-1-yl)phenyl]azepane-1-carboxamide

• ChemBase编号: 442762
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)14-19(26)8-3-11-23(12-9-19)18(25)21-16-4-6-17(7-5-16)24-13-10-20-15-24/h4-7,10,13,15,26H,3,8-9,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: LDSANRGWBYADCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-4-hydroxy-N-[4-(1H-imidazol-1-yl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-4-hydroxy-N-[4-(imidazol-1-yl)phenyl]azepane-1-carboxamide
• 别名: 4-[(dimethylamino)methyl]-4-hydroxy-N-[4-(1H-imidazol-1-yl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.234981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8851514
• LogD (pH = 7.4): -0.93360776
• Log P: 0.86576277
• 摩尔折射率: 113.6171 cm^3
• 极化性: 39.575455 Å^3
• 极化表面积: 73.63 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: 0.45
• LOG S: -2.19
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4