N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 411195
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(CC)C)CCc2cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C18H23N3O4S/c1-4-12(2)18(22)21-8-7-14-5-6-16(10-15(14)11-21)26(23,24)20-17-9-13(3)25-19-17/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: INMKRZVLAMQWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-methylbutanoyl)-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.825906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3705552
• LogD (pH = 7.4): 1.6526176
• Log P: 2.5157456
• 摩尔折射率: 99.7213 cm^3
• 极化性: 38.194946 Å^3
• 极化表面积: 92.51 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: 2.72
• LOG S: -4.28
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4