N-methyl-2-[(quinolin-6-yloxy)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 408626
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(oc1)COc1cc2c(nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H23N5O3/c1-14-18(15(2)27(4)25-14)11-26(3)22(28)20-12-30-21(24-20)13-29-17-7-8-19-16(10-17)6-5-9-23-19/h5-10,12H,11,13H2,1-4H3
• InChIKey: MBYKAOOWYGIPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(quinolin-6-yloxy)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-[(quinolin-6-yloxy)methyl]-N-[(trimethylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-[(6-quinolinyloxy)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8257042
• LogD (pH = 7.4): 1.8791411
• Log P: 1.8798676
• 摩尔折射率: 122.8485 cm^3
• 极化性: 43.238274 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -4.36
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6