N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

• ChemBase编号: 782023
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1C)c1cc(C(=O)N(Cc2c(OC)cccc2)C2CC2)ccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cccc(c1)c1noc(n1)C)C1CC1
• InChI: InChI=1S/C21H21N3O3/c1-14-22-20(23-27-14)15-7-5-8-16(12-15)21(25)24(18-10-11-18)13-17-6-3-4-9-19(17)26-2/h3-9,12,18H,10-11,13H2,1-2H3
• InChIKey: MUIUEAMVMDCQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.571366
• LogD (pH = 7.4): 3.5713663
• Log P: 3.5713663
• 摩尔折射率: 113.6847 cm^3
• 极化性: 39.055695 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6