{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 408668
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nc(oc1C)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-14(17-6-5-7-19(12-17)25-4)24(3)13-20-15(2)26-21(23-20)16-8-10-18(22)11-9-16/h5-12,14H,13H2,1-4H3
• InChIKey: BTDCHVJUIHPVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8114085
• LogD (pH = 7.4): 4.425609
• Log P: 4.749759
• 摩尔折射率: 115.3386 cm^3
• 极化性: 41.213623 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.39
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5