4-methyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 688604
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(c(ncs1)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1scnc1C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H19N3OS/c1-12-15(21-11-18-12)16(20)17-8-10-19-9-4-6-13-5-2-3-7-14(13)19/h2-3,5,7,11H,4,6,8-10H2,1H3,(H,17,20)
• InChIKey: UYNWXOUBJUJFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.42586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3175836
• LogD (pH = 7.4): 2.3637643
• Log P: 2.3643866
• 摩尔折射率: 86.0453 cm^3
• 极化性: 31.855633 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4