4-(furan-3-carbonyl)-N-(2-methoxypyridin-3-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 397218
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C(=O)(N1CCN(C(=O)c2cocc2)CCC1)Nc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1NC(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C17H20N4O4/c1-24-15-14(4-2-6-18-15)19-17(23)21-8-3-7-20(9-10-21)16(22)13-5-11-25-12-13/h2,4-6,11-12H,3,7-10H2,1H3,(H,19,23)
• InChIKey: ARSAIKPHGOMLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-carbonyl)-N-(2-methoxypyridin-3-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(furan-3-carbonyl)-N-(2-methoxypyridin-3-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(3-furoyl)-N-(2-methoxypyridin-3-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.058929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6719956
• LogD (pH = 7.4): 0.6721763
• Log P: 0.67227024
• 摩尔折射率: 92.3815 cm^3
• 极化性: 33.99099 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3