N,N-bis(1,3-oxazol-4-ylmethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 334023
• 分子式: C14H15N5O5
• 平均质量: 333.2994
• 单一同位素质量: 333.10731861
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2ncoc2)Cc2ncoc2)N1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C14H15N5O5/c20-12-2-1-11(17-14(22)18-12)13(21)19(3-9-5-23-7-15-9)4-10-6-24-8-16-10/h5-8,11H,1-4H2,(H2,17,18,20,22)
• InChIKey: YNVLNDDMMSJZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.76906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0985289
• LogD (pH = 7.4): -2.0987082
• Log P: -2.0985246
• 摩尔折射率: 77.5456 cm^3
• 极化性: 29.790436 Å^3
• 极化表面积: 130.57 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: 7
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.12
• 极化表面积: 130.57 Å^2
• 可自由旋转的化学键: 5