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

• ChemBase编号: 554401
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-11-8-12(2)22(18(24)20-11)7-6-19-17(23)21-15-4-5-16-14(10-15)9-13(3)25-16/h4-5,8,10,13H,6-7,9H2,1-3H3,(H2,19,21,23)
• InChIKey: VGTFNUHFMWWTGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2637712
• LogD (pH = 7.4): 1.2637714
• Log P: 1.2637714
• 摩尔折射率: 96.9881 cm^3
• 极化性: 35.617825 Å^3
• 极化表面积: 83.03 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: 0.92
• LOG S: -2.48
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4