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

• ChemBase编号: 354455
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CC1(C)COC1
• InChI: InChI=1S/C20H21N3O4/c1-20(12-25-13-20)11-23(2)19(24)18-9-16(27-22-18)10-26-15-5-6-17-14(8-15)4-3-7-21-17/h3-9H,10-13H2,1-2H3
• InChIKey: SCJQGEFTYDZFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8361791
• LogD (pH = 7.4): 1.8878524
• Log P: 1.8885568
• 摩尔折射率: 99.056 cm^3
• 极化性: 38.891727 Å^3
• 极化表面积: 77.69 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: 0.01
• LOG S: -3.2
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6