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

• ChemBase编号: 848057
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(N2CCN(Cc3cc4CN(Cc5ccc(c6occc6)cc5)CCOc4cc3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C29H31N5O2/c1-3-27(35-17-1)25-7-4-23(5-8-25)20-33-16-18-36-28-9-6-24(19-26(28)22-33)21-32-12-14-34(15-13-32)29-30-10-2-11-31-29/h1-11,17,19H,12-16,18,20-22H2
• InChIKey: BMSQHQKACDCNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(furan-2-yl)phenyl]methyl}-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[4-(furan-2-yl)phenyl]methyl}-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(2-furyl)benzyl]-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): 1.0227702
• LogD (pH = 7.4): 3.8621252
• Log P: 4.452304
• 摩尔折射率: 142.9362 cm^3
• 极化性: 55.547375 Å^3
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.51
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 6