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

• ChemBase编号: 633895
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(cc(o1)CN(C(Cc1nccc(c1)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-15-9-10-21-18(11-15)12-16(2)23(3)14-19-13-20(22-24-19)17-7-5-4-6-8-17/h4-11,13,16H,12,14H2,1-3H3
• InChIKey: ONRWTDBJTHHFKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0553459
• LogD (pH = 7.4): 2.8402085
• Log P: 3.9875464
• 摩尔折射率: 96.7773 cm^3
• 极化性: 38.429226 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.86
• LOG S: -1.68
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6