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

• ChemBase编号: 223131
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)NCC(C)C
• InChI: InChI=1S/C24H33N5O3/c1-14(2)10-20(30)26-16-8-9-19-18(11-16)27-23(29(19)6)21-22(32-7)17(13-28(21)5)24(31)25-12-15(3)4/h8-9,11,13-15H,10,12H2,1-7H3,(H,25,31)(H,26,30)
• InChIKey: IZVWZGRMAYBKFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279041
• PubChem CID: 45490716

理论计算性质

• Acid pKa: 13.231746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5263295
• LogD (pH = 7.4): 3.56182
• Log P: 3.5622938
• 摩尔折射率: 137.3218 cm^3
• 极化性: 49.260002 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 7
• 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