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

• ChemBase编号: 467937
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(nc(c(o1)C)CN(C(C1CC1)C1CC1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C21H28N2O3/c1-13-18(12-23(2)20(14-5-6-14)15-7-8-15)22-21(26-13)17-10-9-16(24-3)11-19(17)25-4/h9-11,14-15,20H,5-8,12H2,1-4H3
• InChIKey: SCTZPTLDHWPNOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3246766
• LogD (pH = 7.4): 1.9649564
• Log P: 3.4679165
• 摩尔折射率: 111.5198 cm^3
• 极化性: 40.02515 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: 3.22
• LOG S: -2.74
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6