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

• ChemBase编号: 753171
• 分子式: C20H20N4O4S
• 平均质量: 412.4622
• 单一同位素质量: 412.12052614
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3nnccc3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cccnn1
• InChI: InChI=1S/C20H20N4O4S/c1-14-4-6-17(28-14)12-22-29(26,27)18-7-5-15-8-10-24(13-16(15)11-18)20(25)19-3-2-9-21-23-19/h2-7,9,11,22H,8,10,12-13H2,1H3
• InChIKey: UOAAGHLVRFHDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.094366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0379844
• LogD (pH = 7.4): 1.0372188
• Log P: 1.0379957
• 摩尔折射率: 109.3942 cm^3
• 极化性: 41.169525 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.57
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4