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

• ChemBase编号: 557446
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(cc(o1)CN(CCC(=O)Nc1cnccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-23(9-6-18(24)21-15-5-3-8-20-12-15)13-16-10-17(22-25-16)14-4-2-7-19-11-14/h2-5,7-8,10-12H,6,9,13H2,1H3,(H,21,24)
• InChIKey: MBMPFVKRKSVLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]-N-(pyridin-3-yl)propanamide
• 别名: 3-{methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.672919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7039597
• LogD (pH = 7.4): 0.113541
• Log P: 0.9462179
• 摩尔折射率: 95.4319 cm^3
• 极化性: 36.99243 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.89
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7