N-(furan-2-ylmethyl)-4-methyl-N-(3-methylbutan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 720922
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(N(C(C(C)C)C)Cc1occc1)c1c(ccnc1)C
• Canonical SMILES: CC(C(N(C(=O)c1cnccc1C)Cc1ccco1)C)C
• InChI: InChI=1S/C17H22N2O2/c1-12(2)14(4)19(11-15-6-5-9-21-15)17(20)16-10-18-8-7-13(16)3/h5-10,12,14H,11H2,1-4H3
• InChIKey: DFFAEXFZSGAXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-methyl-N-(3-methylbutan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-methyl-N-(3-methylbutan-2-yl)pyridine-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-4-methylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9664607
• LogD (pH = 7.4): 3.011965
• Log P: 3.0125852
• 摩尔折射率: 82.9806 cm^3
• 极化性: 31.530441 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