{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 381445
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c(o1)C)CN(Cc1n(cnn1)C(C)C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-6-26-18-10-8-7-9-16(18)20-22-17(15(4)27-20)11-24(5)12-19-23-21-13-25(19)14(2)3/h7-10,13-14H,6,11-12H2,1-5H3
• InChIKey: GMCIEFCXZOFRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9135437
• LogD (pH = 7.4): 2.0747547
• Log P: 2.077251
• 摩尔折射率: 117.4257 cm^3
• 极化性: 40.730015 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.62
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8