N-{2-[3-hydroxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase编号: 222832
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5O3/c1-13(2)21(29)23-14-7-8-17-16(11-14)24-20(26(17)4)18-19(28)15(12-25(18)3)22(30)27-9-5-6-10-27/h7-8,11-13,28H,5-6,9-10H2,1-4H3,(H,23,29)
• InChIKey: PANKXUKWESGGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-hydroxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC传统名: N-{2-[3-hydroxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-2-methylpropanamide

登记号

• PubChem SID: 164278742
• PubChem CID: 45490509

理论计算性质

• Acid pKa: 7.4277406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2212193
• LogD (pH = 7.4): 2.9834146
• Log P: 3.2629688
• 摩尔折射率: 126.9579 cm^3
• 极化性: 44.77468 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 3
• 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