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

• ChemBase编号: 365799
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(noc1C)CN1CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H26N4O4/c1-14-20-19(21-27-14)13-23-6-4-22(5-7-23)12-15-10-17-18(11-16(15)24-2)26-9-3-8-25-17/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: HSEUMHOLFTXCDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.17396273
• LogD (pH = 7.4): 1.2099322
• Log P: 1.2684633
• 摩尔折射率: 102.1169 cm^3
• 极化性: 38.865036 Å^3
• 极化表面积: 73.09 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: 8
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.66
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 5