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

• ChemBase编号: 736140
• 分子式: C19H19N5O4S
• 平均质量: 413.45026
• 单一同位素质量: 413.11577511
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3cnc(nc3)C)CCc2cc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C19H19N5O4S/c1-12-7-18(22-28-12)23-29(26,27)17-4-3-14-5-6-24(11-15(14)8-17)19(25)16-9-20-13(2)21-10-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,23)
• InChIKey: ICMSIBLCGALPCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.825912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2142713
• LogD (pH = 7.4): 0.4057985
• Log P: 1.3649455
• 摩尔折射率: 107.8781 cm^3
• 极化性: 40.23785 Å^3
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.77
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3