2-methoxy-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 408217
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C20H23NO4S/c1-23-13-19(22)21-8-9-25-20-16(12-21)10-15(11-18(20)24-2)14-4-6-17(26-3)7-5-14/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: ICHNRWXVZNOSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 9-methoxy-4-(methoxyacetyl)-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.43
• LOG S: -2.92
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.7559905
• LogD (pH = 7.4): 2.7559905
• Log P: 2.7559905
• 摩尔折射率: 104.1778 cm^3
• 极化性: 41.564865 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.770523
• 质子受体: 4
• 质子供体: 0