(2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 525712
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(C1)cccc2)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C23H26N2O3/c1-4-26-22-12-8-6-10-19(22)23-24-20(16(2)27-23)15-25(3)14-18-13-17-9-5-7-11-21(17)28-18/h5-12,18H,4,13-15H2,1-3H3
• InChIKey: CAAZUWJWKQKIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(2-ethoxyphenyl)-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): 2.1982162
• LogD (pH = 7.4): 3.7978725
• Log P: 4.1051793
• 摩尔折射率: 119.783 cm^3
• 极化性: 42.91342 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.56
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5