N-propyl-6-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 391133
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NCCC)CC2)cc1)NCc1sccc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C18H23N3O3S2/c1-2-8-19-18(22)21-9-7-14-11-17(6-5-15(14)13-21)26(23,24)20-12-16-4-3-10-25-16/h3-6,10-11,20H,2,7-9,12-13H2,1H3,(H,19,22)
• InChIKey: MWECPTGFGJSBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.112241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4179382
• LogD (pH = 7.4): 2.417202
• Log P: 2.4179475
• 摩尔折射率: 103.5846 cm^3
• 极化性: 40.226826 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.6
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5