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

• ChemBase编号: 598594
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1CC1
• InChI: InChI=1S/C18H17N3O3/c22-18(20-9-12-6-7-12)14-10-24-16(21-14)11-23-15-5-1-3-13-4-2-8-19-17(13)15/h1-5,8,10,12H,6-7,9,11H2,(H,20,22)
• InChIKey: OOGCFIVVRPGVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9525794
• LogD (pH = 7.4): 1.9534866
• Log P: 1.9535041
• 摩尔折射率: 86.6366 cm^3
• 极化性: 34.511814 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: -4.35
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6