2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 759212
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(=O)CN(Cc2nccs2)CCO)c2c(cc(cc2)C)CCC1
• Canonical SMILES: OCCN(Cc1nccs1)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C18H23N3O2S/c1-14-4-5-16-15(11-14)3-2-7-21(16)18(23)13-20(8-9-22)12-17-19-6-10-24-17/h4-6,10-11,22H,2-3,7-9,12-13H2,1H3
• InChIKey: DYIOKVUORXXNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 2-[[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](1,3-thiazol-2-ylmethyl)amino]ethanol

理论计算性质

JChem

• LogD (pH = 7.4): 1.727845
• Log P: 1.7307296
• 摩尔折射率: 95.858 cm^3
• 极化性: 36.811813 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.586659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5462518

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1