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

• ChemBase编号: 557030
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(c(sc1)CCC(=O)NCCN1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H23N3OS/c1-14-17(23-13-20-14)8-9-18(22)19-10-12-21-11-4-6-15-5-2-3-7-16(15)21/h2-3,5,7,13H,4,6,8-12H2,1H3,(H,19,22)
• InChIKey: MBAQWTJXZDMTFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7419014
• LogD (pH = 7.4): 2.7884934
• Log P: 2.7891204
• 摩尔折射率: 94.8517 cm^3
• 极化性: 35.72858 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: 2.24
• LOG S: -3.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6