N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 782209
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H23N3O5/c1-11-7-18(14(22)16-13(11)21)8-12(20)17(2)9-15(10-19)3-5-23-6-4-15/h7,19H,3-6,8-10H2,1-2H3,(H,16,21,22)
• InChIKey: GCBRMBJSMXOITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5986686
• LogD (pH = 7.4): -1.5997287
• Log P: -1.5986551
• 摩尔折射率: 82.3896 cm^3
• 极化性: 31.726954 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.47
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 5