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

• ChemBase编号: 223114
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2ccccc2)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1)COc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-29-15-19(26(34)31-12-6-7-13-31)24(33)23(29)25-28-20-14-17(10-11-21(20)30(25)2)27-22(32)16-35-18-8-4-3-5-9-18/h3-5,8-11,14-15,33H,6-7,12-13,16H2,1-2H3,(H,27,32)
• InChIKey: WOMKMTYSWTXRHF-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-phenoxyacetamide
• 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-phenoxyacetamide

登记号

• PubChem SID: 164279024
• PubChem CID: 45490704

理论计算性质

• Acid pKa: 7.427691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.495913
• LogD (pH = 7.4): 3.2567973
• Log P: 3.53635
• 摩尔折射率: 143.7186 cm^3
• 极化性: 51.36354 Å^3
• 极化表面积: 101.62 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