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

• ChemBase编号: 825541
• 分子式: C28H31N3O2S
• 平均质量: 473.62964
• 单一同位素质量: 473.21369825
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O2S/c1-34-27-10-6-5-9-25(27)28(32)31-17-18-33-26-12-11-22(19-23(26)21-31)20-29-13-15-30(16-14-29)24-7-3-2-4-8-24/h2-12,19H,13-18,20-21H2,1H3
• InChIKey: JXYMWXXYGHAOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)benzoyl]-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[2-(methylsulfanyl)benzoyl]-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(methylthio)benzoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8177679
• LogD (pH = 7.4): 4.5155616
• Log P: 4.974369
• 摩尔折射率: 141.8868 cm^3
• 极化性: 53.862736 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.05
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4