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

• ChemBase编号: 677286
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(cc(o1)CN(C(c1nocc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c1-12(15-8-9-20-17-15)19(2)11-14-10-16(18-21-14)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
• InChIKey: NXKWYOHCOSJUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (1-isoxazol-3-ylethyl)methyl[(3-phenylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.019651
• LogD (pH = 7.4): 2.9299908
• Log P: 2.9715195
• 摩尔折射率: 80.7107 cm^3
• 极化性: 31.726744 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: 1.52
• LOG S: -1.56
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5