N-methyl-2-propanoyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 636751
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CC)CCc2cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O3S2/c1-3-17(21)20-8-6-13-4-5-15(10-14(13)11-20)25(22,23)19(2)12-16-18-7-9-24-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3
• InChIKey: OKXKNNDECJIRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propanoyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-methyl-2-propanoyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-methyl-2-propionyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.391591
• LogD (pH = 7.4): 1.3917742
• Log P: 1.3917766
• 摩尔折射率: 97.9077 cm^3
• 极化性: 38.23017 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.21
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4