N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 407912
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H26N2O3/c28-25(24-15-23(26-30-24)20-7-2-1-3-8-20)27(21-11-12-21)16-18-9-13-22(14-10-18)29-17-19-5-4-6-19/h1-3,7-10,13-15,19,21H,4-6,11-12,16-17H2
• InChIKey: KRQQRDFUZZSDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8463726
• LogD (pH = 7.4): 4.8463726
• Log P: 4.8463726
• 摩尔折射率: 115.8435 cm^3
• 极化性: 45.496216 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.18
• LOG S: -5.93
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8