7-chloro-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 576850
• 分子式: C24H21ClN2O
• 平均质量: 388.88934
• 单一同位素质量: 388.13424098
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CC#C)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: C#CCn1c(=O)c(CN2CCC(=CC2)c2ccccc2)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H21ClN2O/c1-2-12-27-23-16-22(25)9-8-20(23)15-21(24(27)28)17-26-13-10-19(11-14-26)18-6-4-3-5-7-18/h1,3-10,15-16H,11-14,17H2
• InChIKey: XJEWXWPFGIFTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 7-chloro-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6164097
• LogD (pH = 7.4): 3.3903537
• Log P: 4.2771125
• 摩尔折射率: 116.1203 cm^3
• 极化性: 43.72501 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.51
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5