N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 865376
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: c1(=O)n(CC(=O)N(Cc2cc3c(non3)cc2)C)cccn1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Cn1cccnc1=O
• InChI: InChI=1S/C14H13N5O3/c1-18(13(20)9-19-6-2-5-15-14(19)21)8-10-3-4-11-12(7-10)17-22-16-11/h2-7H,8-9H2,1H3
• InChIKey: IFRRXIBYZXLDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.224478
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22984186
• LogD (pH = 7.4): -0.22984175
• Log P: -0.22984175
• 摩尔折射率: 78.3651 cm^3
• 极化性: 29.915237 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.51
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4