N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 761608
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O3/c1-10-14(17(22)19-11(2)18-10)8-16(21)20-13-7-12-5-3-4-6-15(12)23-9-13/h3-6,13H,7-9H2,1-2H3,(H,20,21)(H,18,19,22)
• InChIKey: WSRWHRAVIOHAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3732204
• LogD (pH = 7.4): 0.36749244
• Log P: 0.37330478
• 摩尔折射率: 86.0432 cm^3
• 极化性: 32.72269 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.14
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 3