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

• ChemBase编号: 736474
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCCC)CC2)cc1)NC1CCOC1
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C18H26N2O4S/c1-2-3-4-18(21)20-9-7-14-11-17(6-5-15(14)12-20)25(22,23)19-16-8-10-24-13-16/h5-6,11,16,19H,2-4,7-10,12-13H2,1H3
• InChIKey: LHKKOWZCJWMTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-2-pentanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(oxolan-3-yl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-pentanoyl-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): 1.5020223
• LogD (pH = 7.4): 1.501285
• Log P: 1.5020318
• 摩尔折射率: 96.6751 cm^3
• 极化性: 38.16657 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5