{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine

• ChemBase编号: 372068
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C1(C(C1)(C)C)(CN(Cc1nc(c2c(c(OC)ccc2)OC)oc1C)C)c1ccccc1
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(CC1(CC1(C)C)c1ccccc1)C)C
• InChI: InChI=1S/C26H32N2O3/c1-18-21(27-24(31-18)20-13-10-14-22(29-5)23(20)30-6)15-28(4)17-26(16-25(26,2)3)19-11-8-7-9-12-19/h7-14H,15-17H2,1-6H3
• InChIKey: HQBBSIBPHRUIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine
• IUPAC传统名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine
• 别名: 1-[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0813339
• LogD (pH = 7.4): 3.8554492
• Log P: 4.7264433
• 摩尔折射率: 133.4244 cm^3
• 极化性: 48.44766 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.64
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6