2-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 749541
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)c2nc(sc2)CCC)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: CCCc1scc(n1)C(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C17H19N3O2S/c1-2-5-15-19-13(10-23-15)17(22)20-9-12-7-4-3-6-11(12)8-14(20)16(18)21/h3-4,6-7,10,14H,2,5,8-9H2,1H3,(H2,18,21)
• InChIKey: RZNPVOJBQQWARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(2-propyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.26894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.231407
• LogD (pH = 7.4): 2.231409
• Log P: 2.2314093
• 摩尔折射率: 89.0091 cm^3
• 极化性: 33.856228 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4