7-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 414285
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: N1(C(=O)c2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cccs1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2S/c29-25(24-7-4-16-31-24)28-14-15-30-23-9-8-20(17-21(23)19-28)18-26-10-12-27(13-11-26)22-5-2-1-3-6-22/h1-9,16-17H,10-15,18-19H2
• InChIKey: JEISBWNCXMMFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1024327
• LogD (pH = 7.4): 3.8002264
• Log P: 4.259033
• 摩尔折射率: 126.0178 cm^3
• 极化性: 47.62606 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4