(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 467425
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c(onc1COc1ccccc1)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(CC1COc2c(O1)cccc2)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-23(11-16-13-25-17-9-5-6-10-18(17)26-16)12-20-21-19(22-27-20)14-24-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3
• InChIKey: VFIJFBXNLPTPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5056047
• LogD (pH = 7.4): 3.16186
• Log P: 3.1818867
• 摩尔折射率: 99.8469 cm^3
• 极化性: 38.513165 Å^3
• 极化表面积: 69.85 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: 2.97
• LOG S: -2.48
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7