2-(2-methoxybutanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 790996
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(OC)CC)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)OC
• InChI: InChI=1S/C20H26N2O5S/c1-4-19(26-3)20(23)22-10-9-15-6-8-18(11-16(15)13-22)28(24,25)21-12-17-7-5-14(2)27-17/h5-8,11,19,21H,4,9-10,12-13H2,1-3H3
• InChIKey: JEEDOGAXQGWQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxybutanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-methoxybutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-methoxybutanoyl)-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.094378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9125687
• LogD (pH = 7.4): 1.9118016
• Log P: 1.9125785
• 摩尔折射率: 106.8606 cm^3
• 极化性: 41.610264 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.33
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6