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

• ChemBase编号: 465497
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(nc(c(o1)C)CN(C(C1CC1)C1CC1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C22H30N2O3/c1-13-19(25-4)11-10-17(21(13)26-5)22-23-18(14(2)27-22)12-24(3)20(15-6-7-15)16-8-9-16/h10-11,15-16,20H,6-9,12H2,1-5H3
• InChIKey: IAZSAHDCOULURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl){[2-(2,4-dimethoxy-3-methylphenyl)-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): 0.83808976
• LogD (pH = 7.4): 2.4783638
• Log P: 3.981338
• 摩尔折射率: 116.561 cm^3
• 极化性: 41.791786 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: 3.72
• LOG S: -3.31
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6