N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 739550
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-18-19(15(2)27-24-18)21(26)23-13-17-11-8-12-22-20(17)25(3)14-16-9-6-5-7-10-16/h5-12H,4,13-14H2,1-3H3,(H,23,26)
• InChIKey: MFDHVKYEYHWCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.245436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6888058
• LogD (pH = 7.4): 3.3536704
• Log P: 3.37735
• 摩尔折射率: 107.6536 cm^3
• 极化性: 39.46534 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6