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

• ChemBase编号: 556922
• 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(C(C)C)O)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)O)C
• InChI: InChI=1S/C20H26N2O5S/c1-13(2)19(23)20(24)22-9-8-15-5-7-18(10-16(15)12-22)28(25,26)21-11-17-6-4-14(3)27-17/h4-7,10,13,19,21,23H,8-9,11-12H2,1-3H3
• InChIKey: VFIAPOOEOXQKDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.093767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6344149
• LogD (pH = 7.4): 1.6336467
• Log P: 1.6344248
• 摩尔折射率: 106.581 cm^3
• 极化性: 41.54007 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.08
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5