[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 488245
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c(cc(o1)CN(Cc1c(cc2c(c1)OCCO2)OC)C)c1cnccc1
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-23(13-16-9-17(22-27-16)14-4-3-5-21-11-14)12-15-8-19-20(10-18(15)24-2)26-7-6-25-19/h3-5,8-11H,6-7,12-13H2,1-2H3
• InChIKey: VQUCEASLGZJLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6381042
• LogD (pH = 7.4): 1.968029
• Log P: 2.0945268
• 摩尔折射率: 100.5607 cm^3
• 极化性: 39.831215 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.18
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6