N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 581328
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)CCCOc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-23(11-6-12-26-18-10-5-3-8-16(18)21)20(25)15-13-14-7-2-4-9-17(14)22-19(15)24/h3,5,8,10,13H,2,4,6-7,9,11-12H2,1H3,(H,22,24)
• InChIKey: JMDPZSLCOLUOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.501366
• LogD (pH = 7.4): 2.5012627
• Log P: 2.5013676
• 摩尔折射率: 103.3815 cm^3
• 极化性: 39.164547 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.74
• LOG S: -4.27
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6