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

• ChemBase编号: 548751
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C3CCOCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)C1CCOCC1
• InChI: InChI=1S/C19H23N3O5S/c1-13-10-18(20-27-13)21-28(24,25)17-3-2-14-4-7-22(12-16(14)11-17)19(23)15-5-8-26-9-6-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,20,21)
• InChIKey: YNRVTOWPPRGRHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.825906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1034698
• LogD (pH = 7.4): 0.38553256
• Log P: 1.2486608
• 摩尔折射率: 104.6696 cm^3
• 极化性: 40.04242 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.41
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3