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

• ChemBase编号: 584259
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-11-8-20(17(23)19-16(11)22)9-15(21)18-7-12-6-13-4-2-3-5-14(13)24-10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)(H,19,22,23)
• InChIKey: MGIBSRSIVVZAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44709852
• LogD (pH = 7.4): 0.44603845
• Log P: 0.44711205
• 摩尔折射率: 86.4986 cm^3
• 极化性: 33.239204 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.78
• LOG S: -2.27
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4