3-hydroxy-S-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase编号: 736775
• 分子式: C18H24N4O5S
• 平均质量: 408.47196
• 单一同位素质量: 408.14674089
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)Cc3nonc3C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)Cc1nonc1C)O
• InChI: InChI=1S/C18H24N4O5S/c1-12(23)5-7-19-28(25,26)16-4-3-14-6-8-22(11-15(14)9-16)18(24)10-17-13(2)20-27-21-17/h3-4,9,12,19,23H,5-8,10-11H2,1-2H3
• InChIKey: TZSRAQUGECYPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.115105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26203874
• LogD (pH = 7.4): -0.26277006
• Log P: -0.26202938
• 摩尔折射率: 104.1246 cm^3
• 极化性: 39.866165 Å^3
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.5
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6