N-(1H-1,3-benzodiazol-2-yl)-2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}acetamide

• ChemBase编号: 614496
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(CC(=O)Nc1nc2c([nH]1)cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H22N6O2/c1-2-24(10-15-21-17(26-23-15)12-6-5-7-12)11-16(25)22-18-19-13-8-3-4-9-14(13)20-18/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H2,19,20,22,25)
• InChIKey: YPPNNBZDTOYETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}acetamide
• 别名: N-1H-benzimidazol-2-yl-2-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 9.552775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8797646
• LogD (pH = 7.4): 2.914519
• Log P: 2.9178622
• 摩尔折射率: 98.6627 cm^3
• 极化性: 37.844383 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7