4-(furan-2-carbonyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 626599
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Cc2c(N1)ccc(c2)NC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N4O4/c24-17-12-13-11-14(4-5-15(13)21-17)20-19(26)23-7-2-6-22(8-9-23)18(25)16-3-1-10-27-16/h1,3-5,10-11H,2,6-9,12H2,(H,20,26)(H,21,24)
• InChIKey: ZUFHVXATFYMELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(furan-2-carbonyl)-N-(2-oxo-1,3-dihydroindol-5-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(2-furoyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47196186
• LogD (pH = 7.4): 0.47196075
• Log P: 0.4719619
• 摩尔折射率: 101.1661 cm^3
• 极化性: 36.507366 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.02
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 2