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

• ChemBase编号: 469842
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1CN(C(=O)CCN1C(=O)CCCCC1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCN1CCCCCC1=O)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-22(16(24)8-12-23-11-4-2-3-5-17(23)25)13-15-20-18(21-26-15)14-6-9-19-10-7-14/h6-7,9-10H,2-5,8,11-13H2,1H3
• InChIKey: UFSRLGVCOQHBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7418529
• LogD (pH = 7.4): 0.7423951
• Log P: 0.742402
• 摩尔折射率: 106.5661 cm^3
• 极化性: 36.8032 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6