4-(4-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]butanamide

• ChemBase编号: 762579
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCn1c(C)cc(nc1=O)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-13-12-14(2)22(18(24)21-13)11-10-20-17(23)5-3-4-15-6-8-16(19)9-7-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,23)
• InChIKey: DJHZWFIPKQLUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.057364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3848014
• LogD (pH = 7.4): 2.384802
• Log P: 2.384802
• 摩尔折射率: 96.3934 cm^3
• 极化性: 36.47579 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7