3-(3,4-dimethoxyphenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propan-1-one

• ChemBase编号: 617682
• 分子式: C23H32N4O5S
• 平均质量: 476.58898
• 单一同位素质量: 476.20934114
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCc3cc(c(cc3)OC)OC)CC2)cnc1C)N(C)C
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)cnc(c3CNS(=O)(=O)N(C)C)C)ccc1OC
• InChI: InChI=1S/C23H32N4O5S/c1-16-20(14-25-33(29,30)26(2)3)19-10-11-27(15-18(19)13-24-16)23(28)9-7-17-6-8-21(31-4)22(12-17)32-5/h6,8,12-13,25H,7,9-11,14-15H2,1-5H3
• InChIKey: UUWGUEISVPSXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)propan-1-one
• 别名: N'-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3204039
• LogD (pH = 7.4): 0.48686394
• Log P: 0.4896407
• 摩尔折射率: 126.9517 cm^3
• 极化性: 49.73968 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.79
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5