N-(oxolan-2-ylmethyl)-3-phenyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 861635
• 分子式: C28H28N2O4S
• 平均质量: 488.59792
• 单一同位素质量: 488.17697839
• SMILES: c1(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C28H28N2O4S/c31-28(27-17-26(29-34-27)23-7-2-1-3-8-23)30(19-25-10-5-13-32-25)18-22-6-4-9-24(16-22)33-14-11-21-12-15-35-20-21/h1-4,6-9,12,15-17,20,25H,5,10-11,13-14,18-19H2
• InChIKey: ZEIJIBFPWZQYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-phenyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-phenyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-phenyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3678274
• LogD (pH = 7.4): 5.3678274
• Log P: 5.3678274
• 摩尔折射率: 136.8174 cm^3
• 极化性: 53.22753 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.77
• LOG S: -7.02
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 10