2-hexanoyl-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 635051
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCCCC)CC2)cc1)NC1CCOC1
• Canonical SMILES: CCCCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C19H28N2O4S/c1-2-3-4-5-19(22)21-10-8-15-12-18(7-6-16(15)13-21)26(23,24)20-17-9-11-25-14-17/h6-7,12,17,20H,2-5,8-11,13-14H2,1H3
• InChIKey: MEYIWNNEASAKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hexanoyl-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-hexanoyl-N-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-hexanoyl-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.111535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9465909
• LogD (pH = 7.4): 1.9458537
• Log P: 1.9466004
• 摩尔折射率: 101.2761 cm^3
• 极化性: 40.001785 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.91
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6