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

• ChemBase编号: 737989
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(C)C)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)C(C)C
• InChI: InChI=1S/C21H26N2O4S/c1-16(2)21(24)23-12-10-17-8-9-20(14-18(17)15-23)28(25,26)22-11-13-27-19-6-4-3-5-7-19/h3-9,14,16,22H,10-13,15H2,1-2H3
• InChIKey: CFKRDLIDXBYTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropanoyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-methylpropanoyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-isobutyryl-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): 2.8986943
• LogD (pH = 7.4): 2.8979514
• Log P: 2.898704
• 摩尔折射率: 108.9897 cm^3
• 极化性: 42.92538 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: 3.17
• LOG S: -4.84
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6