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

• ChemBase编号: 533942
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N4O2/c24-18(16-6-13-25-17-5-2-1-4-15(17)14-16)22-9-11-23(12-10-22)19-20-7-3-8-21-19/h1-5,7-8,16H,6,9-14H2
• InChIKey: RNQNTGTWIMWNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.09915
• LogD (pH = 7.4): 2.101243
• Log P: 2.10127
• 摩尔折射率: 96.0472 cm^3
• 极化性: 36.277237 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: 2.74
• LOG S: -4.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2