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

• ChemBase编号: 324426
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)CCC(C)C)CCc2cc1
• Canonical SMILES: CC(CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C19H25N3O4S/c1-13(2)4-7-19(23)22-9-8-15-5-6-17(11-16(15)12-22)27(24,25)21-18-10-14(3)26-20-18/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,20,21)
• InChIKey: JRFNYEIEOQTYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpentanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methylisoxazol-3-yl)-2-(4-methylpentanoyl)-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): 2.5591564
• LogD (pH = 7.4): 1.8412191
• Log P: 2.7043471
• 摩尔折射率: 104.2964 cm^3
• 极化性: 40.027435 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.83
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5