N-(furan-2-ylmethyl)-6-methyl-N-(3-methylbutan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 512832
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N(C(=O)c1nc(ccc1)C)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1cccc(n1)C)Cc1ccco1)C)C
• InChI: InChI=1S/C17H22N2O2/c1-12(2)14(4)19(11-15-8-6-10-21-15)17(20)16-9-5-7-13(3)18-16/h5-10,12,14H,11H2,1-4H3
• InChIKey: QLEJIZZHHXJGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-methyl-N-(3-methylbutan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-methyl-N-(3-methylbutan-2-yl)pyridine-2-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-6-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0163004
• LogD (pH = 7.4): 3.0163832
• Log P: 3.0163844
• 摩尔折射率: 82.1589 cm^3
• 极化性: 31.536552 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.97
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5