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

• ChemBase编号: 620117
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: n1c(oc(c1CN(CCC1CCOCC1)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)CCC1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c1-13-15(18-17(22-13)16-4-3-9-21-16)12-19(2)8-5-14-6-10-20-11-7-14/h3-4,9,14H,5-8,10-12H2,1-2H3
• InChIKey: OXRCIDFMYWLZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5370738
• LogD (pH = 7.4): 1.2342465
• Log P: 2.0109859
• 摩尔折射率: 95.4016 cm^3
• 极化性: 33.291695 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.12
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6