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

• ChemBase编号: 821678
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C23H26N2O3/c1-15-11-18(9-10-21(15)26-4)23-24-20(16(2)27-23)14-25(3)13-19-12-17-7-5-6-8-22(17)28-19/h5-11,19H,12-14H2,1-4H3
• InChIKey: AJMKQHBCAXBYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(4-methoxy-3-methylphenyl)-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): 2.337432
• LogD (pH = 7.4): 3.9452279
• Log P: 4.2617927
• 摩尔折射率: 120.0756 cm^3
• 极化性: 42.828976 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: 4.58
• LOG S: -4.77
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5