N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 457077
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1nccn1C)C
• InChI: InChI=1S/C22H23N5O3/c1-15(2)27(13-21-24-9-10-26(21)3)22(28)20-12-18(30-25-20)14-29-17-6-7-19-16(11-17)5-4-8-23-19/h4-12,15H,13-14H2,1-3H3
• InChIKey: SQJQVZXFLXZAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.741514
• LogD (pH = 7.4): 2.323966
• Log P: 2.3423202
• 摩尔折射率: 111.8329 cm^3
• 极化性: 43.407692 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.0
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6