N-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-N-(prop-2-en-1-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 608310
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-3-12-24(14-16-9-4-6-10-18(16)22)21(26)17-13-15-8-5-7-11-19(15)23(2)20(17)25/h3-4,6,9-10,13H,1,5,7-8,11-12,14H2,2H3
• InChIKey: YVRKPEHNYQUAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-N-(prop-2-en-1-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-N-(prop-2-en-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.29
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.4767566
• LogD (pH = 7.4): 3.4767573
• Log P: 3.4767573
• 摩尔折射率: 106.6359 cm^3
• 极化性: 40.04965 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2