N,1-dimethyl-N-(quinoxalin-2-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 579579
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)C1N(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-21-11-7-3-4-10-17(21)18(23)22(2)13-14-12-19-15-8-5-6-9-16(15)20-14/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3
• InChIKey: MTSQDMBMUXIODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(quinoxalin-2-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(quinoxalin-2-ylmethyl)azepane-2-carboxamide
• 别名: N,1-dimethyl-N-(2-quinoxalinylmethyl)-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61278105
• LogD (pH = 7.4): 1.159248
• Log P: 1.9472309
• 摩尔折射率: 89.6594 cm^3
• 极化性: 36.493793 Å^3
• 极化表面积: 49.33 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: 1.4
• LOG S: -2.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3