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

• ChemBase编号: 748145
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1cc(ncc1)C)C
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H20N4O3/c1-15-10-16(7-9-23-15)12-26(2)22(27)20-13-29-21(25-20)14-28-18-5-6-19-17(11-18)4-3-8-24-19/h3-11,13H,12,14H2,1-2H3
• InChIKey: KEIMTQQXRMCOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methylpyridin-4-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methylpyridin-4-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(2-methylpyridin-4-yl)methyl]-2-[(quinolin-6-yloxy)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): 1.5815717
• LogD (pH = 7.4): 2.0253766
• Log P: 2.0347738
• 摩尔折射率: 106.6385 cm^3
• 极化性: 42.005764 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.09
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6