3-(3-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 330911
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C20H20N2O3/c1-14(19-10-11-25-21-19)22(2)20(23)17-8-4-6-15(12-17)16-7-5-9-18(13-16)24-3/h4-14H,1-3H3
• InChIKey: OUYJWTRBEQRISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: N-(1-isoxazol-3-ylethyl)-3'-methoxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5000467
• LogD (pH = 7.4): 3.500047
• Log P: 3.500047
• 摩尔折射率: 96.5555 cm^3
• 极化性: 37.72164 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.31
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5