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

• ChemBase编号: 550524
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(N2CCN(Cc3cc4CN(Cc5oc6c(c5)cccc6)CCOc4cc3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C27H29N5O2/c1-2-5-26-22(4-1)17-24(34-26)20-31-14-15-33-25-7-6-21(16-23(25)19-31)18-30-10-12-32(13-11-30)27-28-8-3-9-29-27/h1-9,16-17H,10-15,18-20H2
• InChIKey: MAZDYTQQKXDDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-2-ylmethyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-benzofuran-2-ylmethyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1-benzofuran-2-ylmethyl)-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): 0.4590974
• LogD (pH = 7.4): 3.2907307
• Log P: 3.8239563
• 摩尔折射率: 134.1277 cm^3
• 极化性: 52.09898 Å^3
• 极化表面积: 57.87 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: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.8
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 5