N-methyl-N-[1-(pyridin-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 593566
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)nc(oc1)COc1c2ncccc2ccc1
• Canonical SMILES: CC(N(C(=O)c1coc(n1)COc1cccc2c1nccc2)C)c1ccccn1
• InChI: InChI=1S/C22H20N4O3/c1-15(17-9-3-4-11-23-17)26(2)22(27)18-13-29-20(25-18)14-28-19-10-5-7-16-8-6-12-24-21(16)19/h3-13,15H,14H2,1-2H3
• InChIKey: IYDNXYNEEVXXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(1-pyridin-2-ylethyl)-2-[(quinolin-8-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): 2.5381923
• LogD (pH = 7.4): 2.553442
• Log P: 2.5536397
• 摩尔折射率: 106.0187 cm^3
• 极化性: 42.089436 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: -0.03
• LOG S: -2.02
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6