2-cyclobutanecarbonyl-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 715734
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CCC3)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)C1CCC1
• InChI: InChI=1S/C22H26N2O4S/c25-22(18-5-4-6-18)24-13-11-17-9-10-21(15-19(17)16-24)29(26,27)23-12-14-28-20-7-2-1-3-8-20/h1-3,7-10,15,18,23H,4-6,11-14,16H2
• InChIKey: QFRFSPARNSIESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-cyclobutanecarbonyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclobutylcarbonyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.108106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.879537
• LogD (pH = 7.4): 2.878794
• Log P: 2.8795466
• 摩尔折射率: 111.7885 cm^3
• 极化性: 44.040077 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: 3.22
• LOG S: -4.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6