4-(4-chlorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]butanamide

• ChemBase编号: 673146
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: N(C(=O)CCCc1ccc(Cl)cc1)(C(c1ncncc1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H20ClN3O/c1-13(16-10-11-19-12-20-16)21(2)17(22)5-3-4-14-6-8-15(18)9-7-14/h6-13H,3-5H2,1-2H3
• InChIKey: DUYJLGUCSXJMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1957622
• LogD (pH = 7.4): 3.1957843
• Log P: 3.1957846
• 摩尔折射率: 88.2366 cm^3
• 极化性: 34.090324 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.26
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6