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

• ChemBase编号: 737388
• 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)C3COCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)C1COCC1
• InChI: InChI=1S/C19H21N3O4S/c23-19(15-6-9-26-13-15)22-8-5-14-3-4-18(10-16(14)12-22)27(24,25)21-17-2-1-7-20-11-17/h1-4,7,10-11,15,21H,5-6,8-9,12-13H2
• InChIKey: ZVLLGTUUNMEOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5728508
• LogD (pH = 7.4): 0.22527526
• Log P: 0.5837629
• 摩尔折射率: 100.8525 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: 1.21
• LOG S: -3.06
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3