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

• ChemBase编号: 604890
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(nc(s1)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-17(23-13(2)19-12)18(22)21(4)11-16-9-14-7-5-6-8-15(14)10-20(16)3/h5-8,16H,9-11H2,1-4H3
• InChIKey: RWOPDKFEMSFVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N,2,4-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4357376
• LogD (pH = 7.4): 1.9383105
• Log P: 2.1596785
• 摩尔折射率: 94.566 cm^3
• 极化性: 35.906208 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3