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

• ChemBase编号: 617723
• 分子式: C21H27ClN4O4S
• 平均质量: 466.98148
• 单一同位素质量: 466.14415404
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C(Oc3cc(Cl)ccc3)C)CC2)cnc1C)N(C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)C
• InChI: InChI=1S/C21H27ClN4O4S/c1-14-20(12-24-31(28,29)25(3)4)19-8-9-26(13-16(19)11-23-14)21(27)15(2)30-18-7-5-6-17(22)10-18/h5-7,10-11,15,24H,8-9,12-13H2,1-4H3
• InChIKey: QKORMEWBNCNWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)propan-1-one
• 别名: N'-({7-[2-(3-chlorophenoxy)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: 10.870186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0465537
• LogD (pH = 7.4): 1.2130105
• Log P: 1.2157873
• 摩尔折射率: 119.9632 cm^3
• 极化性: 47.27336 Å^3
• 极化表面积: 91.84 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: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.02
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5