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

• ChemBase编号: 692416
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)CC1CCCO1
• InChI: InChI=1S/C20H21N3O4/c1-23(11-16-5-3-9-25-16)20(24)18-12-27-19(22-18)13-26-15-6-7-17-14(10-15)4-2-8-21-17/h2,4,6-8,10,12,16H,3,5,9,11,13H2,1H3
• InChIKey: UCSPDPGTUXLVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-2-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxolan-2-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-[(quinolin-6-yloxy)methyl]-N-(tetrahydrofuran-2-ylmethyl)-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): 1.7631001
• LogD (pH = 7.4): 1.8144915
• Log P: 1.815192
• 摩尔折射率: 97.846 cm^3
• 极化性: 38.887394 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: -0.32
• LOG S: -2.92
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6