N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 658313
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(scc1CN(C(=O)C1N(Cc2c(C1)cccc2)C)C)C(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N3OS/c1-13(2)18-20-16(12-24-18)11-22(4)19(23)17-9-14-7-5-6-8-15(14)10-21(17)3/h5-8,12-13,17H,9-11H2,1-4H3
• InChIKey: XMYZLQGYSMVQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6877652
• LogD (pH = 7.4): 2.993194
• Log P: 3.1162047
• 摩尔折射率: 98.2967 cm^3
• 极化性: 38.026737 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.51
• LOG S: -3.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4