N-(3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 704574
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(onc1COC)CN(Cc1c(NC(=O)C(C)(C)C)nccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cccnc1NC(=O)C(C)(C)C)CC
• InChI: InChI=1S/C18H27N5O3/c1-6-23(11-15-20-14(12-25-5)22-26-15)10-13-8-7-9-19-16(13)21-17(24)18(2,3)4/h7-9H,6,10-12H2,1-5H3,(H,19,21,24)
• InChIKey: CDOMHCVMEUTPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide
• 别名: N-{3-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyridin-2-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 11.850784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.391116
• LogD (pH = 7.4): 2.7413874
• Log P: 2.7483244
• 摩尔折射率: 101.7048 cm^3
• 极化性: 37.83082 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 9