N,N-bis(1,3-oxazol-4-ylmethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 410989
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N5O4/c24-17(8-23-18(25)16-4-2-1-3-13(16)5-21-23)22(6-14-9-26-11-19-14)7-15-10-27-12-20-15/h1-5,9-12H,6-8H2
• InChIKey: UJPPZSBONRSSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.491832
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17237139
• LogD (pH = 7.4): -0.17236942
• Log P: -0.17236939
• 摩尔折射率: 94.374 cm^3
• 极化性: 34.831913 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.57
• 极化表面积: 107.26 Å^2
• 可自由旋转的化学键: 6