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

• ChemBase编号: 712887
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCc1nc(C)cc(=O)[nH]1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-12-11-17(23)21-15(20-12)9-10-19-16(22)4-2-3-13-5-7-14(18)8-6-13/h5-8,11H,2-4,9-10H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: ALXQRJFVLSQYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.15224
• 摩尔折射率: 91.4004 cm^3
• 极化性: 34.639145 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.247034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1521404
• LogD (pH = 7.4): 2.1468103

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.41
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2