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

• ChemBase编号: 763719
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C24H21N3O3/c1-16-7-9-18(10-8-16)24(11-12-24)27-23(28)19-14-30-21(26-19)15-29-20-6-2-4-17-5-3-13-25-22(17)20/h2-10,13-14H,11-12,15H2,1H3,(H,27,28)
• InChIKey: VIGOIPCNFQXRPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7992299
• LogD (pH = 7.4): 3.8001363
• Log P: 3.8001547
• 摩尔折射率: 111.4492 cm^3
• 极化性: 44.025402 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: 2.21
• LOG S: -4.0
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6