[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 761276
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C24H28N2O4/c1-15-12-19(7-8-21(15)27-5)24-25-20(17(3)30-24)14-26(4)16(2)18-6-9-22-23(13-18)29-11-10-28-22/h6-9,12-13,16H,10-11,14H2,1-5H3
• InChIKey: NTSFUVNZERGVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3423283
• LogD (pH = 7.4): 3.9036472
• Log P: 4.1722684
• 摩尔折射率: 126.5324 cm^3
• 极化性: 45.41544 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.32
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5