N-(oxolan-2-ylmethyl)-2-(pyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 794173
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3nnccc3)CC2)cc1)NCC1OCCC1
• Canonical SMILES: O=C(c1cccnn1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C19H22N4O4S/c24-19(18-4-1-8-20-22-18)23-9-7-14-11-17(6-5-15(14)13-23)28(25,26)21-12-16-3-2-10-27-16/h1,4-6,8,11,16,21H,2-3,7,9-10,12-13H2
• InChIKey: HFXLFFFWDHXKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(pyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(pyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(pyridazin-3-ylcarbonyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4722929
• LogD (pH = 7.4): 0.47157335
• Log P: 0.4723037
• 摩尔折射率: 105.4957 cm^3
• 极化性: 40.28234 Å^3
• 极化表面积: 101.49 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: -0.96
• LOG S: -2.62
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4