methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 394276
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(cc(o1)CN(Cc1noc(c1)c1ccccc1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(C)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-13(2)17-10-16(22-20-17)12-21(3)11-15-9-18(23-19-15)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: QNXGSVQEVSRTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-(3-isopropylisoxazol-5-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.524456
• LogD (pH = 7.4): 3.2845852
• Log P: 3.3117983
• 摩尔折射率: 90.2592 cm^3
• 极化性: 35.336403 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.87
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6