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

• ChemBase编号: 526386
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(C1)cccc2)C)c1cocc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cocc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O3/c1-13-17(20-19(23-13)15-7-8-22-12-15)11-21(2)10-16-9-14-5-3-4-6-18(14)24-16/h3-8,12,16H,9-11H2,1-2H3
• InChIKey: MQFMJYIXEMUCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(3-furyl)-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): 1.1422546
• LogD (pH = 7.4): 2.7405214
• Log P: 3.0462883
• 摩尔折射率: 101.0846 cm^3
• 极化性: 35.416977 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.09
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5