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

• ChemBase编号: 637078
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(noc1CN(Cc1cc2c(OCCO2)cc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N4O3/c1-22(11-13-5-6-15-16(10-13)24-9-8-23-15)12-17-20-18(21-25-17)14-4-2-3-7-19-14/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: IQNYFTISJDOBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-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): 1.3540748
• LogD (pH = 7.4): 2.4850273
• Log P: 2.5608358
• 摩尔折射率: 102.996 cm^3
• 极化性: 35.783722 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: 2.53
• LOG S: -2.82
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5