N-({4-hydroxy-1-[2-(1H-imidazol-1-yl)acetyl]azepan-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 433283
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1(CCN(C(=O)Cn2cncc2)CCC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCC1(O)CCCN(CC1)C(=O)Cn1ccnc1
• InChI: InChI=1S/C19H26N4O4/c1-14-10-16(15(2)27-14)18(25)21-12-19(26)4-3-7-23(8-5-19)17(24)11-22-9-6-20-13-22/h6,9-10,13,26H,3-5,7-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: DAZBDGSBMGFBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(1H-imidazol-1-yl)acetyl]azepan-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(imidazol-1-yl)acetyl]azepan-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[4-hydroxy-1-(1H-imidazol-1-ylacetyl)-4-azepanyl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• 摩尔折射率: 100.7451 cm^3
• 极化性: 37.72233 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.148923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1523694
• LogD (pH = 7.4): -0.6879358
• Log P: -0.62855893

Provided by Chembridge

• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.47