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

• ChemBase编号: 548972
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)COc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-28(22-34-26-9-5-2-6-10-26)31-17-18-33-27-12-11-23(19-24(27)21-31)20-29-13-15-30(16-14-29)25-7-3-1-4-8-25/h1-12,19H,13-18,20-22H2
• InChIKey: IJSAEICTLORZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-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-phenoxy-1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 4-(phenoxyacetyl)-7-[(4-phenyl-1-piperazinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.520784
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8522621
• LogD (pH = 7.4): 3.5500615
• Log P: 4.0088806
• 摩尔折射率: 134.4195 cm^3
• 极化性: 51.703728 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.8
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6