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

• ChemBase编号: 222787
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2occc2)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C21H21N5O4/c1-22-20(27)13-11-25(2)17(18(13)29-4)19-24-14-10-12(7-8-15(14)26(19)3)23-21(28)16-6-5-9-30-16/h5-11H,1-4H3,(H,22,27)(H,23,28)
• InChIKey: NTIVAOPCVIPPNM-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-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-[5-(furan-2-amido)-1-methyl-1,3-benzodiazol-2-yl]-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278697
• PubChem CID: 45490473

理论计算性质

• Acid pKa: 9.247145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7671899
• LogD (pH = 7.4): 1.7939615
• Log P: 1.8002882
• 摩尔折射率: 122.8625 cm^3
• 极化性: 42.82118 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 4
• 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