N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 827896
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N(CCN(C2CCCC2)C)C)c2nccnc2ccc1
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C18H24N4O/c1-21(14-6-3-4-7-14)12-13-22(2)18(23)15-8-5-9-16-17(15)20-11-10-19-16/h5,8-11,14H,3-4,6-7,12-13H2,1-2H3
• InChIKey: VQZQZWRIBUKYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methylquinoxaline-5-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.380177
• LogD (pH = 7.4): -0.004100941
• Log P: 1.9704171
• 摩尔折射率: 90.7545 cm^3
• 极化性: 36.28023 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5