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

• ChemBase编号: 452715
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(C1)cccc2)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C24H28N2O3/c1-15-11-23(27-5)16(2)10-20(15)24-25-21(17(3)28-24)14-26(4)13-19-12-18-8-6-7-9-22(18)29-19/h6-11,19H,12-14H2,1-5H3
• InChIKey: BZWKFCPQXPIMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(4-methoxy-2,5-dimethylphenyl)-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): 2.8503687
• LogD (pH = 7.4): 4.458389
• Log P: 4.775214
• 摩尔折射率: 125.1168 cm^3
• 极化性: 44.594322 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: 4.78
• LOG S: -5.01
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5