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

• ChemBase编号: 482166
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c1(C(=O)N2Cc3c(cc(S(=O)(=O)NCCOC)cc3)CC2)onc(c1)C
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C17H21N3O5S/c1-12-9-16(25-19-12)17(21)20-7-5-13-10-15(4-3-14(13)11-20)26(22,23)18-6-8-24-2/h3-4,9-10,18H,5-8,11H2,1-2H3
• InChIKey: AFOLZYYJOAWKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.122142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2342376
• LogD (pH = 7.4): 0.23351909
• Log P: 0.23424788
• 摩尔折射率: 96.8611 cm^3
• 极化性: 36.908443 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: -0.79
• LOG S: -2.6
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5