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

• ChemBase编号: 718328
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CN(C(=O)CCc1nc(no1)c1c(C)cccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H21N5O3/c1-12-5-3-4-6-14(12)19-20-15(26-23-19)9-10-17(25)24(2)11-16-21-18(22-27-16)13-7-8-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: JSMXXECABMRXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2760904
• LogD (pH = 7.4): 3.2760904
• Log P: 3.2760904
• 摩尔折射率: 110.6553 cm^3
• 极化性: 37.357716 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.35
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7