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

• ChemBase编号: 675830
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCC1CC1
• InChI: InChI=1S/C18H17N3O3/c22-18(20-9-12-3-4-12)16-10-24-17(21-16)11-23-14-5-6-15-13(8-14)2-1-7-19-15/h1-2,5-8,10,12H,3-4,9,11H2,(H,20,22)
• InChIKey: RTQMPETYENANEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.21435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9014122
• LogD (pH = 7.4): 1.9527978
• Log P: 1.9535041
• 摩尔折射率: 86.6366 cm^3
• 极化性: 34.50536 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.33
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6