3-(naphthalen-1-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 333100
• 分子式: C21H18N2O2S
• 平均质量: 362.44482
• 单一同位素质量: 362.10889883
• SMILES: c1(cc(no1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1cccc2c1cccc2)NCCc1cccs1
• InChI: InChI=1S/C21H18N2O2S/c24-21(22-11-10-18-8-4-12-26-18)20-14-17(23-25-20)13-16-7-3-6-15-5-1-2-9-19(15)16/h1-9,12,14H,10-11,13H2,(H,22,24)
• InChIKey: ZXPNYKDTQAXTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(naphthalen-1-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(1-naphthylmethyl)-N-[2-(2-thienyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.432698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2133102
• LogD (pH = 7.4): 4.2132754
• Log P: 4.213311
• 摩尔折射率: 103.4841 cm^3
• 极化性: 39.933468 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.37
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6