1-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 667813
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)N(Cc2cc(no2)c2ccccc2)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-24(15-19-14-20(23-27-19)16-6-4-3-5-7-16)21(25)22(12-13-22)17-8-10-18(26-2)11-9-17/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: NPKMIZFQRQHIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.771102
• LogD (pH = 7.4): 3.7711024
• Log P: 3.7711024
• 摩尔折射率: 103.414 cm^3
• 极化性: 40.90402 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6