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

• ChemBase编号: 223059
• 分子式: C23H27N5O5
• 平均质量: 453.49098
• 单一同位素质量: 453.20121899
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2OCCC2)c3)c(c(cn1C)C(=O)N1CCOCC1)O
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H27N5O5/c1-26-13-15(23(31)28-7-10-32-11-8-28)20(29)19(26)21-25-16-12-14(5-6-17(16)27(21)2)24-22(30)18-4-3-9-33-18/h5-6,12-13,18,29H,3-4,7-11H2,1-2H3,(H,24,30)
• InChIKey: KQXYZUJSSJOHKA-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}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-hydroxy-1-methyl-4-(morpholine-4-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}oxolane-2-carboxamide

登记号

• PubChem SID: 164278969
• PubChem CID: 45490665

理论计算性质

• Acid pKa: 7.4275823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7985052
• LogD (pH = 7.4): 1.5591813
• Log P: 1.8387809
• 摩尔折射率: 133.0297 cm^3
• 极化性: 47.29934 Å^3
• 极化表面积: 110.85 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