N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(propane-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 314693
• 分子式: C17H23N3O5S2
• 平均质量: 413.51162
• 单一同位素质量: 413.10791285
• SMILES: S(=O)(=O)(N1Cc2c(cc(S(=O)(=O)NCc3noc(c3)C)cc2)CC1)C(C)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C17H23N3O5S2/c1-12(2)27(23,24)20-7-6-14-9-17(5-4-15(14)11-20)26(21,22)18-10-16-8-13(3)25-19-16/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3
• InChIKey: WZLUKIVHTSYOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(propane-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(propane-2-sulfonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(isopropylsulfonyl)-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.109256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95397353
• LogD (pH = 7.4): 0.9532335
• Log P: 0.9539842
• 摩尔折射率: 102.9342 cm^3
• 极化性: 40.51862 Å^3
• 极化表面积: 109.58 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.45
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4