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

• ChemBase编号: 465831
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: n1c(c(oc1c1occc1)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C14H18N2O3/c1-10-12(8-16(2)11-5-7-17-9-11)15-14(19-10)13-4-3-6-18-13/h3-4,6,11H,5,7-9H2,1-2H3
• InChIKey: LOHBDSMMPUTASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(2-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): -0.5479266
• LogD (pH = 7.4): 0.9232296
• Log P: 1.1238104
• 摩尔折射率: 81.0402 cm^3
• 极化性: 27.77578 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: 1.42
• LOG S: -0.55
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4