N-ethyl-6-[(1-phenylethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 349475
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)NCC)CC2)cc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3S/c1-3-21-20(24)23-12-11-17-13-19(10-9-18(17)14-23)27(25,26)22-15(2)16-7-5-4-6-8-16/h4-10,13,15,22H,3,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: XOSFXNXJDOWLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[(1-phenylethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-ethyl-6-[(1-phenylethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-ethyl-6-{[(1-phenylethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1053295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3991094
• LogD (pH = 7.4): 2.3983614
• Log P: 2.399119
• 摩尔折射率: 106.5895 cm^3
• 极化性: 41.53576 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.66
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4