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

• ChemBase编号: 222916
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)N(C)C
• InChI: InChI=1S/C21H25N5O3/c1-24(2)21(28)14-11-25(3)17(18(14)29-5)19-23-15-10-13(8-9-16(15)26(19)4)22-20(27)12-6-7-12/h8-12H,6-7H2,1-5H3,(H,22,27)
• InChIKey: YGSHISPKRBBYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278826
• PubChem CID: 45490567

理论计算性质

• Acid pKa: 13.509055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8535438
• LogD (pH = 7.4): 1.888868
• Log P: 1.8893393
• 摩尔折射率: 122.097 cm^3
• 极化性: 43.00592 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