N-cyclopentyl-5-phenyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 578708
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(C(=O)N(Cc2cscc2)C2CCCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2S/c23-20(18-12-19(24-21-18)16-6-2-1-3-7-16)22(17-8-4-5-9-17)13-15-10-11-25-14-15/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2
• InChIKey: GCCBAGHYIAQYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-phenyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-phenyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-5-phenyl-N-(3-thienylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4484773
• LogD (pH = 7.4): 4.4484773
• Log P: 4.4484773
• 摩尔折射率: 99.1451 cm^3
• 极化性: 38.667973 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5