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

• ChemBase编号: 222866
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)NCC(C)C
• InChI: InChI=1S/C23H29N5O3/c1-13(2)11-24-23(30)16-12-27(3)19(20(16)31-5)21-26-17-10-15(8-9-18(17)28(21)4)25-22(29)14-6-7-14/h8-10,12-14H,6-7,11H2,1-5H3,(H,24,30)(H,25,29)
• InChIKey: FREQUUNRZOLABM-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-1-methyl-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-cyclopropaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

登记号

• PubChem SID: 164278776
• PubChem CID: 45490531

理论计算性质

• Acid pKa: 13.173162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8741562
• LogD (pH = 7.4): 2.9094946
• Log P: 2.9099665
• 摩尔折射率: 130.9445 cm^3
• 极化性: 46.68847 Å^3
• 极化表面积: 90.18 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