N-butyl-N-cycloheptyl-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 665415
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(C(=O)N(C2CCCCCC2)CCCC)oc(cc1)CN(C)C
• Canonical SMILES: CCCCN(C(=O)c1ccc(o1)CN(C)C)C1CCCCCC1
• InChI: InChI=1S/C19H32N2O2/c1-4-5-14-21(16-10-8-6-7-9-11-16)19(22)18-13-12-17(23-18)15-20(2)3/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: QYYDKCBRSOUGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-cycloheptyl-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-butyl-N-cycloheptyl-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-butyl-N-cycloheptyl-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7086182
• LogD (pH = 7.4): 3.370187
• Log P: 3.760621
• 摩尔折射率: 95.2297 cm^3
• 极化性: 36.60645 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.78
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7