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

• ChemBase编号: 862569
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CCC(=O)N(Cc1n(ccn1)C)C1CC1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-12-11-20-16(23)13-24(15-7-8-15)18(25)10-9-17-21-19(22-26-17)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3
• InChIKey: FSXFXECFZBIAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.668031
• LogD (pH = 7.4): 2.2211277
• Log P: 2.2391477
• 摩尔折射率: 108.0371 cm^3
• 极化性: 37.259705 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7