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

• ChemBase编号: 361897
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CC3)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)C1CC1
• InChI: InChI=1S/C21H24N2O4S/c24-21(17-6-7-17)23-12-10-16-8-9-20(14-18(16)15-23)28(25,26)22-11-13-27-19-4-2-1-3-5-19/h1-5,8-9,14,17,22H,6-7,10-13,15H2
• InChIKey: SPJPSRLQUAMVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-cyclopropanecarbonyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclopropylcarbonyl)-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): 2.4349685
• LogD (pH = 7.4): 2.4342253
• Log P: 2.434978
• 摩尔折射率: 107.1875 cm^3
• 极化性: 42.20212 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: 2.65
• LOG S: -4.38
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6