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

• ChemBase编号: 487246
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(nc(c(o1)C)CN(C(c1cc2c(OCCO2)cc1)C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1nc(c(o1)C)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C25H30N2O5/c1-15-21(28-5)10-8-19(24(15)29-6)25-26-20(17(3)32-25)14-27(4)16(2)18-7-9-22-23(13-18)31-12-11-30-22/h7-10,13,16H,11-12,14H2,1-6H3
• InChIKey: IODSOJRNAHYGPI-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-(2,4-dimethoxy-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-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.199422
• LogD (pH = 7.4): 3.7529671
• Log P: 4.014597
• 摩尔折射率: 132.9956 cm^3
• 极化性: 47.939423 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.85
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 5