9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 750694
• 分子式: C24H25NO5S
• 平均质量: 439.524
• 单一同位素质量: 439.14534391
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C24H25NO5S/c1-27-15-19-6-9-21(30-19)24(26)25-10-11-29-23-18(14-25)12-17(13-22(23)28-2)16-4-7-20(31-3)8-5-16/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: MJNPIUYOOPJWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[5-(methoxymethyl)-2-furoyl]-7-[4-(methylthio)phenyl]-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): 3.640311
• LogD (pH = 7.4): 3.640311
• Log P: 3.640311
• 摩尔折射率: 122.2304 cm^3
• 极化性: 47.805847 Å^3
• 极化表面积: 61.14 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.6
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3