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

• ChemBase编号: 361322
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C(=O)(N(Cc1noc(c1)C)C)C1N(C)CCCCC1
• Canonical SMILES: Cc1onc(c1)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C14H23N3O2/c1-11-9-12(15-19-11)10-17(3)14(18)13-7-5-4-6-8-16(13)2/h9,13H,4-8,10H2,1-3H3
• InChIKey: OOGWYFMSDFVJGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3126425
• LogD (pH = 7.4): 0.45476142
• Log P: 1.1855052
• 摩尔折射率: 74.8587 cm^3
• 极化性: 28.504778 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3