3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 589558
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O5/c22-15-11(9-19-17(24)21-15)8-18-16(23)20-12-3-5-13(6-4-12)26-10-14-2-1-7-25-14/h3-6,9,14H,1-2,7-8,10H2,(H2,18,20,23)(H2,19,21,22,24)
• InChIKey: PMSYEJSFYBSESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 9.6685
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.14004076
• LogD (pH = 7.4): 0.13776249
• Log P: 0.14006987
• 摩尔折射率: 93.0521 cm^3
• 极化性: 35.117573 Å^3
• 极化表面积: 117.79 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: 5
• 质子供体: 4
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 125.31 Å^2
• 可自由旋转的化学键: 6