2-(1,2-oxazole-3-carbonyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 613032
• 分子式: C21H21N3O4S
• 平均质量: 411.47414
• 单一同位素质量: 411.12527717
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)c3nocc3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C21H21N3O4S/c1-15(16-5-3-2-4-6-16)23-29(26,27)19-8-7-18-14-24(11-9-17(18)13-19)21(25)20-10-12-28-22-20/h2-8,10,12-13,15,23H,9,11,14H2,1H3
• InChIKey: BSEZLCHOZJZNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-oxazole-3-carbonyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(1,2-oxazole-3-carbonyl)-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(isoxazol-3-ylcarbonyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.756741
• LogD (pH = 7.4): 2.7559931
• Log P: 2.7567506
• 摩尔折射率: 110.008 cm^3
• 极化性: 42.116306 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.1
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4