methyl[3-(5-methylfuran-2-yl)butyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 538495
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(cc(o1)CN(CCC(c1oc(cc1)C)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-14(19-8-7-15(2)23-19)9-11-22(3)13-16-12-18(21-24-16)17-6-4-5-10-20-17/h4-8,10,12,14H,9,11,13H2,1-3H3
• InChIKey: SANAOGHYEPKGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(5-methylfuran-2-yl)butyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41412836
• LogD (pH = 7.4): 2.156764
• Log P: 3.327019
• 摩尔折射率: 94.2903 cm^3
• 极化性: 37.10176 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.9
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7