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

• ChemBase编号: 567133
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CO)CCc2cc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H19N3O4S2/c1-18(10-15-17-5-7-24-15)25(22,23)14-3-2-12-4-6-19(16(21)11-20)9-13(12)8-14/h2-3,5,7-8,20H,4,6,9-11H2,1H3
• InChIKey: UGBALNGHQHBSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12619288
• LogD (pH = 7.4): -0.12600996
• Log P: -0.12600736
• 摩尔折射率: 94.983 cm^3
• 极化性: 37.063988 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.14
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4