N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 428527
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(CC2)CCNC(=O)C2Cc3c(OCC2)cccc3)ncccn1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H27N5O2/c27-20(18-6-15-28-19-5-2-1-4-17(19)16-18)22-9-10-25-11-13-26(14-12-25)21-23-7-3-8-24-21/h1-5,7-8,18H,6,9-16H2,(H,22,27)
• InChIKey: IVZKVZMRRDTHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89321643
• LogD (pH = 7.4): 1.8491715
• Log P: 1.8962383
• 摩尔折射率: 109.1696 cm^3
• 极化性: 41.484615 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.81
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5