3-(1,3-dihydro-2-benzofuran-5-yl)-1-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]urea

• ChemBase编号: 428870
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-10-6-15(21)20-14(18-10)4-5-17-16(22)19-13-3-2-11-8-23-9-12(11)7-13/h2-3,6-7H,4-5,8-9H2,1H3,(H2,17,19,22)(H,18,20,21)
• InChIKey: CDHNNRRQWNCGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]urea
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.247001
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35933688
• LogD (pH = 7.4): 0.35399133
• Log P: 0.35942128
• 摩尔折射率: 87.9252 cm^3
• 极化性: 32.029697 Å^3
• 极化表面积: 91.82 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: 0.65
• LOG S: -2.05
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4