N-[4-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]pyridine-3-carboxamide

• ChemBase编号: 643385
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(c2cc(c(NC(=O)c3cnccc3)cc2)C)c(onc1C)C
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1C)c1c(C)noc1C
• InChI: InChI=1S/C18H17N3O2/c1-11-9-14(17-12(2)21-23-13(17)3)6-7-16(11)20-18(22)15-5-4-8-19-10-15/h4-10H,1-3H3,(H,20,22)
• InChIKey: VSORDRKCKYFFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[4-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]pyridine-3-carboxamide
• 别名: N-[4-(3,5-dimethyl-4-isoxazolyl)-2-methylphenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.988153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.699603
• LogD (pH = 7.4): 2.7035303
• Log P: 2.7035818
• 摩尔折射率: 90.7952 cm^3
• 极化性: 34.264427 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.81
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3