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

• ChemBase编号: 625875
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: n1(C(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H35N5O2/c1-21-17-22(2)33(29-21)23(3)28(34)32-15-16-35-27-10-9-24(18-25(27)20-32)19-30-11-13-31(14-12-30)26-7-5-4-6-8-26/h4-10,17-18,23H,11-16,19-20H2,1-3H3
• InChIKey: ZEPBJBXTGPYOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3351339
• LogD (pH = 7.4): 3.0352585
• Log P: 3.494108
• 摩尔折射率: 151.0948 cm^3
• 极化性: 53.1941 Å^3
• 极化表面积: 53.84 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: 3.32
• LOG S: -5.11
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5