1-{4-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 424981
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4oc(cc4)COC)CCOc3cc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31N3O4/c1-18(27)26-9-7-24(8-10-26)14-19-3-6-23-20(13-19)15-25(11-12-29-23)16-21-4-5-22(30-21)17-28-2/h3-6,13H,7-12,14-17H2,1-2H3
• InChIKey: AAOSBSMWGWEBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1340297
• LogD (pH = 7.4): 0.99098784
• Log P: 1.1813546
• 摩尔折射率: 116.407 cm^3
• 极化性: 44.888435 Å^3
• 极化表面积: 58.39 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: 2.01
• LOG S: -0.36
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 5