3-(diphenylmethyl)-N-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 482695
• 分子式: C23H20N2O2S
• 平均质量: 388.4821
• 单一同位素质量: 388.12454889
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C23H20N2O2S/c1-25(15-17-12-13-28-16-17)23(26)21-14-20(24-27-21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,22H,15H2,1H3
• InChIKey: KJJRSXKXCNZJGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7032
• LogD (pH = 7.4): 4.7032
• Log P: 4.7032
• 摩尔折射率: 111.9506 cm^3
• 极化性: 42.01627 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: 4.44
• LOG S: -5.67
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6