N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 611266
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: n1c(cc(o1)CN(C(=O)CCc1cscc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1cscc1
• InChI: InChI=1S/C18H18N2O2S/c1-20(18(21)8-7-14-9-10-23-13-14)12-16-11-17(19-22-16)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3
• InChIKey: MRPNEPLMBNNGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-3-yl)propanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5185091
• LogD (pH = 7.4): 3.5185096
• Log P: 3.5185096
• 摩尔折射率: 91.3843 cm^3
• 极化性: 35.91566 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: 2.39
• LOG S: -3.62
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6