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

• ChemBase编号: 222994
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)NC(C)C
• InChI: InChI=1S/C22H29N5O3/c1-12(2)21(28)24-14-8-9-17-16(10-14)25-20(27(17)6)18-19(30-7)15(11-26(18)5)22(29)23-13(3)4/h8-13H,1-7H3,(H,23,29)(H,24,28)
• InChIKey: ZPBIAEAUTOIXCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278904
• PubChem CID: 45490624

理论计算性质

• Acid pKa: 13.243691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8669398
• LogD (pH = 7.4): 2.9023001
• Log P: 2.9027722
• 摩尔折射率: 128.1699 cm^3
• 极化性: 45.57548 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5
• 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