N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 828328
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: n1c(cc(o1)CN(C(=O)CCCc1sccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCCc1cccs1
• InChI: InChI=1S/C19H20N2O2S/c1-21(19(22)11-5-9-17-10-6-12-24-17)14-16-13-18(20-23-16)15-7-3-2-4-8-15/h2-4,6-8,10,12-13H,5,9,11,14H2,1H3
• InChIKey: OLLHQMZECGIEMK-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]-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(thiophen-2-yl)butanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.095517
• LogD (pH = 7.4): 4.0955176
• Log P: 4.0955176
• 摩尔折射率: 95.9234 cm^3
• 极化性: 37.759926 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7