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

• ChemBase编号: 223046
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2OCCC2)c3)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5O4/c1-26-13-15(23(31)28-9-3-4-10-28)20(29)19(26)21-25-16-12-14(7-8-17(16)27(21)2)24-22(30)18-6-5-11-32-18/h7-8,12-13,18,29H,3-6,9-11H2,1-2H3,(H,24,30)
• InChIKey: PODXBBBNXUYWCY-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}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-hydroxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}oxolane-2-carboxamide

登记号

• PubChem SID: 164278956
• PubChem CID: 45490656

理论计算性质

• Acid pKa: 7.4276867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.422803
• LogD (pH = 7.4): 2.1835277
• Log P: 2.4630787
• 摩尔折射率: 131.4962 cm^3
• 极化性: 46.58935 Å^3
• 极化表面积: 101.62 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