N-methyl-2-(1,2-oxazole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 458626
• 分子式: C18H18N4O4S2
• 平均质量: 418.48992
• 单一同位素质量: 418.07694708
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2c(CN(C(=O)c3nocc3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1nccs1)C)c1ccon1
• InChI: InChI=1S/C18H18N4O4S2/c1-21(12-17-19-6-9-27-17)28(24,25)15-3-2-14-11-22(7-4-13(14)10-15)18(23)16-5-8-26-20-16/h2-3,5-6,8-10H,4,7,11-12H2,1H3
• InChIKey: RZRGQNYEQMIFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1,2-oxazole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-methyl-2-(1,2-oxazole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(isoxazol-3-ylcarbonyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2956253
• LogD (pH = 7.4): 1.2958086
• Log P: 1.2958108
• 摩尔折射率: 105.0213 cm^3
• 极化性: 40.005867 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.82
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4