S-[2-(dimethyl-1,2-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido

• ChemBase编号: 635047
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: c1(C(=O)N2Cc3cc(S(=O)(=O)NCCC(O)C)ccc3CC2)c(onc1C)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1c(C)noc1C)O
• InChI: InChI=1S/C19H25N3O5S/c1-12(23)6-8-20-28(25,26)17-5-4-15-7-9-22(11-16(15)10-17)19(24)18-13(2)21-27-14(18)3/h4-5,10,12,20,23H,6-9,11H2,1-3H3
• InChIKey: SFVQMRIFIUNEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[2-(dimethyl-1,2-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido
• IUPAC传统名: S-[2-(dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.115091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34719774
• LogD (pH = 7.4): 0.34647554
• Log P: 0.34721634
• 摩尔折射率: 106.6663 cm^3
• 极化性: 40.417812 Å^3
• 极化表面积: 112.74 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.31
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5