N-(furan-2-ylmethyl)-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase编号: 713128
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2occc2)Cc2ccncc2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C17H18N4O4/c22-15-4-3-14(19-17(24)20-15)16(23)21(11-13-2-1-9-25-13)10-12-5-7-18-8-6-12/h1-2,5-9,14H,3-4,10-11H2,(H2,19,20,22,24)
• InChIKey: DZAHCAGAKHOYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide
• 别名: N-(2-furylmethyl)-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.237307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41227767
• LogD (pH = 7.4): -0.30435914
• Log P: -0.30267698
• 摩尔折射率: 87.4052 cm^3
• 极化性: 33.601036 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -0.26
• LOG S: -1.48
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5