methyl 6-[(benzylsulfamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 424945
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(Nc1cc2c(N(C(=O)OC)CCC2)cc1)NCc1ccccc1
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-25-18(22)21-11-5-8-15-12-16(9-10-17(15)21)20-26(23,24)19-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,19-20H,5,8,11,13H2,1H3
• InChIKey: YQXFHJPAPDHMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(benzylsulfamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-[(benzylsulfamoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-{[(benzylamino)sulfonyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 10.237896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0439973
• LogD (pH = 7.4): 2.043446
• Log P: 2.0440044
• 摩尔折射率: 98.5383 cm^3
• 极化性: 38.973392 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4