1-(4-chlorophenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclobutane-1-carboxamide

• ChemBase编号: 445353
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H23ClN2O2/c1-15-5-2-6-18(24)23(15)14-4-13-22-19(25)20(11-3-12-20)16-7-9-17(21)10-8-16/h2,5-10H,3-4,11-14H2,1H3,(H,22,25)
• InChIKey: IFSFIOKJALBSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.97447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.042661
• LogD (pH = 7.4): 3.042661
• Log P: 3.042661
• 摩尔折射率: 102.4211 cm^3
• 极化性: 38.44765 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6