2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 492406
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(CNC(=O)Cc2onc(c2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-12-18(27-24-15)13-19(26)23-14-16-6-5-10-22-20(16)25(2)11-8-17-7-3-4-9-21-17/h3-7,9-10,12H,8,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: FBDQJZVBTIBBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.674546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51332694
• LogD (pH = 7.4): 1.4478202
• Log P: 1.4782317
• 摩尔折射率: 103.8262 cm^3
• 极化性: 38.78758 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.97
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8