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

• ChemBase编号: 223136
• 分子式: C26H27N5O5
• 平均质量: 489.52308
• 单一同位素质量: 489.20121899
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)OC)c3)c(c(cn1C)C(=O)N1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H27N5O5/c1-29-15-19(26(34)31-10-12-36-13-11-31)23(32)22(29)24-28-20-14-17(6-9-21(20)30(24)2)27-25(33)16-4-7-18(35-3)8-5-16/h4-9,14-15,32H,10-13H2,1-3H3,(H,27,33)
• InChIKey: SLNODHDAPMXYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-hydroxy-1-methyl-4-(morpholine-4-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-(morpholine-4-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-4-methoxybenzamide

登记号

• PubChem SID: 164279046
• PubChem CID: 45490720

理论计算性质

• Acid pKa: 7.427436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0512345
• LogD (pH = 7.4): 2.8119247
• Log P: 3.091652
• 摩尔折射率: 146.4237 cm^3
• 极化性: 52.036926 Å^3
• 极化表面积: 110.85 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