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

• ChemBase编号: 433741
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H27N3OS/c1-4-7-18-22-17(13-25-18)19(24)21-14-20(2,3)23-11-10-15-8-5-6-9-16(15)12-23/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3,(H,21,24)
• InChIKey: YJDALVIEHARPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.593108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5145234
• LogD (pH = 7.4): 3.256111
• Log P: 3.8405323
• 摩尔折射率: 103.5364 cm^3
• 极化性: 39.591633 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6