1-[(2-chlorophenyl)methyl]-6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 614574
• 分子式: C23H21ClN2OS
• 平均质量: 408.94364
• 单一同位素质量: 408.10631198
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCc1sccc1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1ccccc1Cl)CNCc1cccs1
• InChI: InChI=1S/C23H21ClN2OS/c1-16-8-9-22-18(11-16)12-19(13-25-14-20-6-4-10-28-20)23(27)26(22)15-17-5-2-3-7-21(17)24/h2-12,25H,13-15H2,1H3
• InChIKey: SDDAGPFUNAHDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-6-methyl-3-{[(2-thienylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.951421
• LogD (pH = 7.4): 4.6841893
• Log P: 5.38098
• 摩尔折射率: 116.9201 cm^3
• 极化性: 44.66465 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.45
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 6