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

• ChemBase编号: 464317
• 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)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-14(19-7-6-15(2)23-19)8-10-22(3)13-17-11-18(21-24-17)16-5-4-9-20-12-16/h4-7,9,11-12,14H,8,10,13H2,1-3H3
• InChIKey: YFJUIGBUUQFECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0057163117
• LogD (pH = 7.4): 1.7475864
• Log P: 2.9411688
• 摩尔折射率: 94.6623 cm^3
• 极化性: 37.095394 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: 2.79
• LOG S: -2.95
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7