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

• ChemBase编号: 333737
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NC(C1CC1)C1CC1
• InChI: InChI=1S/C21H21N3O3/c25-21(24-20(13-3-4-13)14-5-6-14)18-11-27-19(23-18)12-26-16-7-8-17-15(10-16)2-1-9-22-17/h1-2,7-11,13-14,20H,3-6,12H2,(H,24,25)
• InChIKey: CMBRSTZQLKTDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(dicyclopropylmethyl)-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.329855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7417567
• LogD (pH = 7.4): 2.7931435
• Log P: 2.7938485
• 摩尔折射率: 98.2488 cm^3
• 极化性: 39.29982 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.13
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7