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

• ChemBase编号: 482539
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: N1(C(=O)c2occc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H25N5O3/c29-22(21-3-1-13-30-21)28-12-14-31-20-5-4-18(15-19(20)17-28)16-26-8-10-27(11-9-26)23-24-6-2-7-25-23/h1-7,13,15H,8-12,14,16-17H2
• InChIKey: CFNAJVFEAXDWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-furoyl)-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): 0.55708396
• LogD (pH = 7.4): 1.9856254
• Log P: 2.161674
• 摩尔折射率: 118.1291 cm^3
• 极化性: 44.05838 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.86
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4