ethyl({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 557740
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)CC1CCCO1
• InChI: InChI=1S/C23H28N2O3/c1-4-25(14-17-8-7-13-27-17)15-21-16(2)28-23(24-21)20-11-12-22(26-3)19-10-6-5-9-18(19)20/h5-6,9-12,17H,4,7-8,13-15H2,1-3H3
• InChIKey: UCWBUNSBENLPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6986793
• LogD (pH = 7.4): 3.3673012
• Log P: 3.7695398
• 摩尔折射率: 120.9559 cm^3
• 极化性: 44.62577 Å^3
• 极化表面积: 47.73 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: 4.37
• LOG S: -3.7
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5