4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 574009
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-2-18-14-20(23-15-22-18)24-8-10-25(11-9-24)21(26)17-7-12-27-19-6-4-3-5-16(19)13-17/h3-6,14-15,17H,2,7-13H2,1H3
• InChIKey: PQKIXTMLEVERPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-[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): 2.3979375
• LogD (pH = 7.4): 2.8387797
• Log P: 2.8488474
• 摩尔折射率: 105.6331 cm^3
• 极化性: 39.87437 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3