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

• ChemBase编号: 318411
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(C1)cccc2)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C22H24N2O3/c1-15-19(23-22(26-15)18-9-5-7-11-21(18)25-3)14-24(2)13-17-12-16-8-4-6-10-20(16)27-17/h4-11,17H,12-14H2,1-3H3
• InChIKey: YHLANOIWHPPZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(2-methoxyphenyl)-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): 1.841341
• LogD (pH = 7.4): 3.4410293
• Log P: 3.7483714
• 摩尔折射率: 115.0344 cm^3
• 极化性: 41.06969 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.1
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5