3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 620425
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(C(=O)CCNCc2nc(cs2)CC)c2c(CCC1)cccc2
• Canonical SMILES: CCc1csc(n1)CNCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H23N3OS/c1-2-15-13-23-17(20-15)12-19-10-9-18(22)21-11-5-7-14-6-3-4-8-16(14)21/h3-4,6,8,13,19H,2,5,7,9-12H2,1H3
• InChIKey: ZEUPAULFHSJGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}propan-1-one
• 别名: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 19.947496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6422165
• LogD (pH = 7.4): 2.256678
• Log P: 2.593281
• 摩尔折射率: 93.1476 cm^3
• 极化性: 36.176 Å^3
• 极化表面积: 45.23 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: 3.0
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6