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

• ChemBase编号: 481153
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-12-18-17(25-9-2-10-26-18)11-15(16)14-22-5-7-23(8-6-22)19-13-20-3-4-21-19/h3-4,11-13H,2,5-10,14H2,1H3
• InChIKey: NQMIABNIGJMRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.22201678
• LogD (pH = 7.4): 1.1800627
• Log P: 1.227416
• 摩尔折射率: 99.435 cm^3
• 极化性: 37.948 Å^3
• 极化表面积: 59.95 Å^2