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

• ChemBase编号: 692599
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3OCCC3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)C1CCCO1
• InChI: InChI=1S/C20H24N2O5S/c1-14-4-6-17(27-14)12-21-28(24,25)18-7-5-15-8-9-22(13-16(15)11-18)20(23)19-3-2-10-26-19/h4-7,11,19,21H,2-3,8-10,12-13H2,1H3
• InChIKey: RARLZZUONWZSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-(oxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-(tetrahydrofuran-2-ylcarbonyl)-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): 1.4390358
• LogD (pH = 7.4): 1.4382687
• Log P: 1.4390455
• 摩尔折射率: 105.129 cm^3
• 极化性: 40.893677 Å^3
• 极化表面积: 88.85 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: 1.5
• LOG S: -3.43
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4