5-[5-(furan-2-amido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-1-methyl-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 223037
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2occc2)c3)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)C)C(=O)NCC(C)C
• InChI: InChI=1S/C24H27N5O4/c1-14(2)12-25-23(30)16-13-28(3)20(21(16)32-5)22-27-17-11-15(8-9-18(17)29(22)4)26-24(31)19-7-6-10-33-19/h6-11,13-14H,12H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: LAKLSCIRKHXLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-2-amido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-1-methyl-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-[5-(furan-2-amido)-1-methyl-1,3-benzodiazol-2-yl]-4-methoxy-1-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

登记号

• PubChem SID: 164278947
• PubChem CID: 45490650

理论计算性质

• Acid pKa: 9.247151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0114946
• LogD (pH = 7.4): 3.0382648
• Log P: 3.0445914
• 摩尔折射率: 136.6067 cm^3
• 极化性: 48.338535 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds