N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-(dipropylsulfamoyl)benzamide

• ChemBase编号: 191704
• 分子式: C33H39N3O7S
• 平均质量: 621.74366
• 单一同位素质量: 621.2508716
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2c(Cc3c4cc(c(cc4ccn3)OC)OC)cc(c(c2)OC)OC)cc1)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC)CCC
• InChI: InChI=1S/C33H39N3O7S/c1-7-15-36(16-8-2)44(38,39)25-11-9-22(10-12-25)33(37)35-27-21-32(43-6)30(41-4)19-24(27)17-28-26-20-31(42-5)29(40-3)18-23(26)13-14-34-28/h9-14,18-21H,7-8,15-17H2,1-6H3,(H,35,37)
• InChIKey: LNKVTCNPUSNDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-(dipropylsulfamoyl)benzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-(dipropylsulfamoyl)benzamide

登记号

• PubChem SID: 164247614
• PubChem CID: 3769841

理论计算性质

• Acid pKa: 10.990919
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.429887
• LogD (pH = 7.4): 4.968596
• Log P: 4.9840035
• 摩尔折射率: 171.5475 cm^3
• 极化性: 67.28976 Å^3
• 极化表面积: 116.29 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds