9-methoxy-4-[(5-methylfuran-2-yl)methyl]-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 589604
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(o1)C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25NO3S/c1-16-4-7-20(27-16)15-24-10-11-26-23-19(14-24)12-18(13-22(23)25-2)17-5-8-21(28-3)9-6-17/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: OWUVWJGDKJBGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(5-methylfuran-2-yl)methyl]-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(5-methylfuran-2-yl)methyl]-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(5-methyl-2-furyl)methyl]-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9995048
• LogD (pH = 7.4): 4.480609
• Log P: 4.6874986
• 摩尔折射率: 115.6064 cm^3
• 极化性: 45.757637 Å^3
• 极化表面积: 34.84 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: 4
• 质子供体: 0
• Log P: 5.56
• LOG S: -4.86
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3