2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 590940
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nc(sc1)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H21N3OS/c1-13-19-15(12-22-13)17(21)18-9-5-11-20-10-4-7-14-6-2-3-8-16(14)20/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,18,21)
• InChIKey: LFQCLJAXBUSZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3781471
• LogD (pH = 7.4): 2.6642535
• Log P: 2.6694517
• 摩尔折射率: 90.6038 cm^3
• 极化性: 33.69139 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5