N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 786156
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c1(C(=O)N(Cc2sc3c(c2)cccc3)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H20N2O2S/c1-24(15-19-13-17-9-5-6-10-21(17)27-19)22(25)20-14-18(23-26-20)12-11-16-7-3-2-4-8-16/h2-10,13-14H,11-12,15H2,1H3
• InChIKey: HSIJWKYFXAPWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.699
• LogD (pH = 7.4): 4.699001
• Log P: 4.699001
• 摩尔折射率: 107.9005 cm^3
• 极化性: 41.714237 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 4.77
• LOG S: -5.98
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6