[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 552045
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(noc1CN(Cc1c(cc2c(c1)OCCCO2)OC)C)c1ncccc1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H22N4O4/c1-24(13-19-22-20(23-28-19)15-6-3-4-7-21-15)12-14-10-17-18(11-16(14)25-2)27-9-5-8-26-17/h3-4,6-7,10-11H,5,8-9,12-13H2,1-2H3
• InChIKey: UUQHFYOQXQIRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7956351
• LogD (pH = 7.4): 2.419659
• Log P: 2.437807
• 摩尔折射率: 114.3246 cm^3
• 极化性: 40.15145 Å^3
• 极化表面积: 82.74 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: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.35
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6