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

• ChemBase编号: 415131
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(cc(o1)CN(Cc1nc(oc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1coc(n1)C
• InChI: InChI=1S/C16H17N3O2/c1-12-17-14(11-20-12)9-19(2)10-15-8-16(18-21-15)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: JLMILKDQPJDASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3635756
• LogD (pH = 7.4): 2.0792522
• Log P: 2.1031659
• 摩尔折射率: 79.9249 cm^3
• 极化性: 31.645325 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.33
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5