2-{3-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 753870
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)C2CN(CC(=O)N)CCC2)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C18H26N4O4/c19-16(23)12-20-5-1-3-14(11-20)17(24)21-6-2-7-22(9-8-21)18(25)15-4-10-26-13-15/h4,10,13-14H,1-3,5-9,11-12H2,(H2,19,23)
• InChIKey: QXLKXADSLLYNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.111774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1472464
• LogD (pH = 7.4): -1.5037329
• Log P: -1.1409686
• 摩尔折射率: 96.109 cm^3
• 极化性: 36.536625 Å^3
• 极化表面积: 100.09 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.66
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4