2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 560258
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(sc(nc1C)C)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H25N3OS/c1-14-18(24-15(2)21-14)13-19(23)20-10-6-12-22-11-5-8-16-7-3-4-9-17(16)22/h3-4,7,9H,5-6,8,10-13H2,1-2H3,(H,20,23)
• InChIKey: YNJWFHGSIAQCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.716643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.234387
• LogD (pH = 7.4): 2.5223541
• Log P: 2.5275762
• 摩尔折射率: 99.4028 cm^3
• 极化性: 37.487385 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6