N-cycloheptyl-3-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]propanamide

• ChemBase编号: 736573
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1CN(CCC(=O)NC1CCCCCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-24(13-10-17(25)21-16-6-4-2-3-5-7-16)14-18-22-19(23-26-18)15-8-11-20-12-9-15/h8-9,11-12,16H,2-7,10,13-14H2,1H3,(H,21,25)
• InChIKey: FCZAINQNDJTDBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3291855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51689833
• LogD (pH = 7.4): 2.0481448
• Log P: 2.2889502
• 摩尔折射率: 110.9161 cm^3
• 极化性: 38.926674 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7