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

• ChemBase编号: 399962
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)CCc2cnccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C28H32N4O2/c33-28(11-9-23-5-4-12-29-20-23)32-17-18-34-27-10-8-24(19-25(27)22-32)21-30-13-15-31(16-14-30)26-6-2-1-3-7-26/h1-8,10,12,19-20H,9,11,13-18,21-22H2
• InChIKey: FREGDUXEGJNQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-[3-(3-pyridinyl)propanoyl]-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): 1.3046805
• LogD (pH = 7.4): 3.09307
• Log P: 3.5532134
• 摩尔折射率: 135.6234 cm^3
• 极化性: 51.97187 Å^3
• 极化表面积: 48.91 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: 2.35
• LOG S: -3.93
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6