2-(oxolane-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 519656
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)C3OCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)C1CCCO1
• InChI: InChI=1S/C19H21N3O4S/c23-19(18-4-2-10-26-18)22-9-7-14-5-6-17(11-15(14)13-22)27(24,25)21-16-3-1-8-20-12-16/h1,3,5-6,8,11-12,18,21H,2,4,7,9-10,13H2
• InChIKey: ZJINFBZVKQOIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolane-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(oxolane-2-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-pyridin-3-yl-2-(tetrahydrofuran-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1613994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88413846
• LogD (pH = 7.4): 0.5365626
• Log P: 0.8950505
• 摩尔折射率: 100.5965 cm^3
• 极化性: 39.498753 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3