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

• ChemBase编号: 223108
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)OC)c3)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1
• InChI: InChI=1S/C26H27N5O4/c1-29-15-19(26(34)31-12-4-5-13-31)23(32)22(29)24-28-20-14-17(8-11-21(20)30(24)2)27-25(33)16-6-9-18(35-3)10-7-16/h6-11,14-15,32H,4-5,12-13H2,1-3H3,(H,27,33)
• InChIKey: CGQXQOOQEZMBBZ-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}-4-methoxybenzamide
• IUPAC传统名: N-{2-[3-hydroxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-4-methoxybenzamide

登记号

• PubChem SID: 164279018
• PubChem CID: 45490699

理论计算性质

• Acid pKa: 7.42754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6755323
• LogD (pH = 7.4): 3.436271
• Log P: 3.7159498
• 摩尔折射率: 144.8902 cm^3
• 极化性: 51.337227 Å^3
• 极化表面积: 101.62 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