3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 849247
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-16(6-10-22-11-7-17(24)21-18(22)25)20-14-19(8-12-26-13-9-19)15-4-2-1-3-5-15/h1-5,7,11H,6,8-10,12-14H2,(H,20,23)(H,21,24,25)
• InChIKey: KVSZTKSEVYQGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43368268
• LogD (pH = 7.4): 0.43184492
• Log P: 0.43370622
• 摩尔折射率: 96.1555 cm^3
• 极化性: 36.921143 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6