2-(2H-1,3-benzodioxol-5-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 498485
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N3O4/c33-29(18-22-6-9-27-28(17-22)36-21-35-27)32-14-15-34-26-8-7-23(16-24(26)20-32)19-30-10-12-31(13-11-30)25-4-2-1-3-5-25/h1-9,16-17H,10-15,18-21H2
• InChIKey: XYVKTOZKDRFXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-7-[(4-phenyl-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): 1.7929296
• LogD (pH = 7.4): 3.4907298
• Log P: 3.9495506
• 摩尔折射率: 138.9462 cm^3
• 极化性: 53.47968 Å^3
• 极化表面积: 54.48 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: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.72
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5