2-(oxolane-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 509869
• 分子式: C19H22N2O4S2
• 平均质量: 406.51898
• 单一同位素质量: 406.10209919
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3OCCC3)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)C1CCCO1
• InChI: InChI=1S/C19H22N2O4S2/c22-19(18-4-1-9-25-18)21-8-7-14-11-17(6-5-15(14)13-21)27(23,24)20-12-16-3-2-10-26-16/h2-3,5-6,10-11,18,20H,1,4,7-9,12-13H2
• InChIKey: BFZCKUCDOOTOGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.112274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0921097
• LogD (pH = 7.4): 2.0913734
• Log P: 2.092119
• 摩尔折射率: 104.4783 cm^3
• 极化性: 40.914837 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.5
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4