N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 617351
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccccn1)C(C)C
• InChI: InChI=1S/C17H20N2O/c1-13(2)19(12-15-8-6-7-14(3)11-15)17(20)16-9-4-5-10-18-16/h4-11,13H,12H2,1-3H3
• InChIKey: KZPDLXOTDMJZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
• 别名: N-isopropyl-N-(3-methylbenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4506786
• LogD (pH = 7.4): 3.4506934
• Log P: 3.4506936
• 摩尔折射率: 81.2221 cm^3
• 极化性: 31.00063 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.75
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4