2-(5-methyl-1,2-oxazole-3-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 691611
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3noc(c3)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C19H23N3O5S/c1-13-9-18(21-27-13)19(23)22-7-6-14-10-17(5-4-15(14)12-22)28(24,25)20-11-16-3-2-8-26-16/h4-5,9-10,16,20H,2-3,6-8,11-12H2,1H3
• InChIKey: HXVAQHCBNPSHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazole-3-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazole-3-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(5-methylisoxazol-3-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.2331225
• Log P: 1.2338527
• 摩尔折射率: 104.381 cm^3
• 极化性: 39.85433 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2338436

Provided by Chembridge

• Log P: -0.59
• LOG S: -2.96
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1