N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 617701
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H26N4O4/c1-12-2-3-14(26-12)11-22-8-6-13(7-9-22)10-19-17(24)15-4-5-16(23)21-18(25)20-15/h2-3,13,15H,4-11H2,1H3,(H,19,24)(H2,20,21,23,25)
• InChIKey: XDUMZIOBEHLPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.563424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.238224
• LogD (pH = 7.4): -1.490641
• Log P: -0.3461855
• 摩尔折射率: 95.4716 cm^3
• 极化性: 36.665714 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 5