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

• ChemBase编号: 721723
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CCC(=O)NCC1(CC1)Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-16(21-12-19(8-9-19)13-24-11-10-20-14-24)6-7-17-22-18(23-26-17)15-4-2-1-3-5-15/h1-5,10-11,14H,6-9,12-13H2,(H,21,25)
• InChIKey: AKLJYQZDUGPVQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4094706
• LogD (pH = 7.4): 1.9839197
• Log P: 2.0593338
• 摩尔折射率: 107.9011 cm^3
• 极化性: 37.340828 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8