N-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 818690
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1cocc1
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C14H18N2O3/c1-10-13(7-16(2)12-4-6-18-9-12)15-14(19-10)11-3-5-17-8-11/h3,5,8,12H,4,6-7,9H2,1-2H3
• InChIKey: BTBHYDWDZDJHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5037456
• LogD (pH = 7.4): 0.9891261
• Log P: 1.2038093
• 摩尔折射率: 81.1627 cm^3
• 极化性: 27.76952 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -0.31
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4