2,5-dimethyl-3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrazine

• ChemBase编号: 645899
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCN(C(=O)C3Cc4c(OCC3)cccc4)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H26N4O2/c1-15-14-22-16(2)20(23-15)24-8-10-25(11-9-24)21(26)18-7-12-27-19-6-4-3-5-17(19)13-18/h3-6,14,18H,7-13H2,1-2H3
• InChIKey: OXISJDBIYPWNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7672824
• LogD (pH = 7.4): 1.7678401
• Log P: 1.7678472
• 摩尔折射率: 104.6196 cm^3
• 极化性: 39.80175 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2