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

• ChemBase编号: 447273
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(noc1CN(CC1Oc2c(OC1)cccc2)C)c1ncccc1
• Canonical SMILES: CN(CC1COc2c(O1)cccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O3/c1-22(10-13-12-23-15-7-2-3-8-16(15)24-13)11-17-20-18(21-25-17)14-6-4-5-9-19-14/h2-9,13H,10-12H2,1H3
• InChIKey: MLPIVCKFNPQJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[3-(2-pyridinyl)-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): 1.5644687
• LogD (pH = 7.4): 2.6274376
• Log P: 2.6904328
• 摩尔折射率: 102.1426 cm^3
• 极化性: 35.7883 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.11
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5