N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 632517
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H16ClN3O3/c1-11-20-9-13(18(24)22-11)8-17(23)21-10-15-5-6-16(25-15)12-3-2-4-14(19)7-12/h2-7,9H,8,10H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: MKWQRWBHDHMQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{[5-(3-chlorophenyl)-2-furyl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3834264
• LogD (pH = 7.4): 1.377938
• Log P: 1.3835179
• 摩尔折射率: 93.5141 cm^3
• 极化性: 36.923985 Å^3
• 极化表面积: 83.7 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5