{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 389560
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(nc(c(o1)C)CN(CC=C)CC=C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)CC=C
• InChI: InChI=1S/C20H26N2O2/c1-7-11-22(12-8-2)13-18-16(5)24-20(21-18)17-9-10-19(23-6)15(4)14(17)3/h7-10H,1-2,11-13H2,3-6H3
• InChIKey: HGWPKLDVJPMDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1655033
• LogD (pH = 7.4): 4.3945813
• Log P: 4.4940085
• 摩尔折射率: 109.9102 cm^3
• 极化性: 38.34852 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -2.98
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7