N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}azepane-2-carboxamide

• ChemBase编号: 561267
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N(Cc1cc(no1)c1ccncc1)C)C1N(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H24N4O2/c1-21-11-5-3-4-6-17(21)18(23)22(2)13-15-12-16(20-24-15)14-7-9-19-10-8-14/h7-10,12,17H,3-6,11,13H2,1-2H3
• InChIKey: DBGDDDMGVBCFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}azepane-2-carboxamide
• 别名: N,1-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70507216
• LogD (pH = 7.4): 1.0440713
• Log P: 1.6398762
• 摩尔折射率: 92.716 cm^3
• 极化性: 36.78519 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4