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

• ChemBase编号: 534477
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)CC1CCCO1
• InChI: InChI=1S/C21H30N2O3/c1-6-23(12-17-8-7-11-25-17)13-19-16(4)26-21(22-19)18-9-10-20(24-5)15(3)14(18)2/h9-10,17H,6-8,11-13H2,1-5H3
• InChIKey: NSGLLOCJMSEGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: N-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 1.7304777
• LogD (pH = 7.4): 3.4011378
• Log P: 3.806906
• 摩尔折射率: 114.5881 cm^3
• 极化性: 40.612152 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: 3.85
• LOG S: -3.48
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5