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

• ChemBase编号: 652517
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(nc(c(o1)C)CN(C(C1CC1)C1CC1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C22H30N2O2/c1-13-14(2)20(25-5)11-10-18(13)22-23-19(15(3)26-22)12-24(4)21(16-6-7-16)17-8-9-17/h10-11,16-17,21H,6-9,12H2,1-5H3
• InChIKey: AZKSLJDIGZKFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5001305
• LogD (pH = 7.4): 3.1338563
• Log P: 4.6524305
• 摩尔折射率: 115.139 cm^3
• 极化性: 41.042595 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.37
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6