1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 861015
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c1-21-16-5-3-2-4-13(16)10-15(18(21)23)17(22)20-11-12-6-8-14(9-7-12)26(19,24)25/h6-10H,2-5,11H2,1H3,(H,20,22)(H2,19,24,25)
• InChIKey: XSEQAIXIBZEZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2172365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52381
• LogD (pH = 7.4): 0.5232319
• Log P: 0.52381754
• 摩尔折射率: 99.9296 cm^3
• 极化性: 38.21516 Å^3
• 极化表面积: 109.57 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: 0.27
• LOG S: -3.48
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 4