5-[5-(3-fluorobenzamido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-N,N,1-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 223066
• 分子式: C24H24FN5O3
• 平均质量: 449.4774632
• 单一同位素质量: 449.18631787
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2cc(F)ccc2)c3)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1cccc(c1)F)C)C(=O)N(C)C
• InChI: InChI=1S/C24H24FN5O3/c1-28(2)24(32)17-13-29(3)20(21(17)33-5)22-27-18-12-16(9-10-19(18)30(22)4)26-23(31)14-7-6-8-15(25)11-14/h6-13H,1-5H3,(H,26,31)
• InChIKey: JWDFTZRERHICQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278976
• PubChem CID: 45490669

理论计算性质

• Acid pKa: 10.523025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0719173
• LogD (pH = 7.4): 3.1056516
• Log P: 3.1064196
• 摩尔折射率: 135.5847 cm^3
• 极化性: 47.437763 Å^3
• 极化表面积: 81.39 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