N-butyl-5-phenyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 823243
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1noc(c1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O2/c1-2-3-13-23(15-16-9-11-21-12-10-16)20(24)18-14-19(25-22-18)17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3
• InChIKey: YGMFGGKKDKROFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-phenyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-butyl-5-phenyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-butyl-5-phenyl-N-(4-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3099597
• LogD (pH = 7.4): 3.4179406
• Log P: 3.4195602
• 摩尔折射率: 97.3428 cm^3
• 极化性: 38.01651 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7