[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(2-phenyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 646446
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(occ1CN(Cc1n[nH]c(c1)C1CC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-22(10-15-9-17(21-20-15)13-7-8-13)11-16-12-23-18(19-16)14-5-3-2-4-6-14/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: YLKDZANNBLEGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2677865
• LogD (pH = 7.4): 2.687131
• Log P: 2.6962357
• 摩尔折射率: 100.0104 cm^3
• 极化性: 34.75198 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.12
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6