N-(2-methoxyethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase编号: 626669
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1c2CN(C(=O)c3noc(c3)C)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H21N3O5S/c1-12-10-15(19-25-12)17(21)20-8-6-13-4-3-5-16(14(13)11-20)26(22,23)18-7-9-24-2/h3-5,10,18H,6-9,11H2,1-2H3
• InChIKey: XQMPUSYMUDZAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• 别名: N-(2-methoxyethyl)-2-[(5-methylisoxazol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.954668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7682747
• LogD (pH = 7.4): 0.7672171
• Log P: 0.76828825
• 摩尔折射率: 97.1698 cm^3
• 极化性: 36.911312 Å^3
• 极化表面积: 101.74 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: 1
• Log P: -0.59
• LOG S: -2.77
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5