N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 609300
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-10-13(16(22)20-17(23)19-10)7-15(21)18-8-11-6-12-4-2-3-5-14(12)24-9-11/h2-5,11H,6-9H2,1H3,(H,18,21)(H2,19,20,22,23)
• InChIKey: MTFXNYLQLJCEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.9380045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.071836576
• LogD (pH = 7.4): 0.07061016
• Log P: 0.07185228
• 摩尔折射率: 87.6028 cm^3
• 极化性: 33.239204 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 4