S-[2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido

• ChemBase编号: 313418
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(C(=O)N2Cc3cc(S(=O)(=O)NCCC(O)C)ccc3CC2)c(C2CC2)ocn1
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ncoc1C1CC1)O
• InChI: InChI=1S/C20H25N3O5S/c1-13(24)6-8-22-29(26,27)17-5-4-14-7-9-23(11-16(14)10-17)20(25)18-19(15-2-3-15)28-12-21-18/h4-5,10,12-13,15,22,24H,2-3,6-9,11H2,1H3
• InChIKey: YANJSOAERADHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60280246
• LogD (pH = 7.4): 0.6020711
• Log P: 0.6028118
• 摩尔折射率: 108.1636 cm^3
• 极化性: 41.60951 Å^3
• 极化表面积: 112.74 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.54
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 6