4-cyclopentanecarbonyl-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 655791
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)C2CCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)C1CCCC1
• InChI: InChI=1S/C24H31N5O2/c30-23(20-4-1-2-5-20)29-14-15-31-22-7-6-19(16-21(22)18-29)17-27-10-12-28(13-11-27)24-25-8-3-9-26-24/h3,6-9,16,20H,1-2,4-5,10-15,17-18H2
• InChIKey: XQBHKISOTZNJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopentanecarbonyl-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopentylcarbonyl)-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3115748
• LogD (pH = 7.4): 2.7401304
• Log P: 2.9161866
• 摩尔折射率: 121.6689 cm^3
• 极化性: 46.272266 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4