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

• ChemBase编号: 545170
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(C(=O)CCNC(Cc2sccc2)C)c2c(CCC1)cccc2
• Canonical SMILES: CC(Cc1cccs1)NCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N2OS/c1-15(14-17-8-5-13-23-17)20-11-10-19(22)21-12-4-7-16-6-2-3-9-18(16)21/h2-3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1H3
• InChIKey: SLLUZCKLSAEOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.952627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4786973
• LogD (pH = 7.4): 1.5947306
• Log P: 3.6475334
• 摩尔折射率: 95.5679 cm^3
• 极化性: 37.058746 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6