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

• ChemBase编号: 581105
• 分子式: C21H20N2O3S2
• 平均质量: 412.5251
• 单一同位素质量: 412.09153451
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1ccc(cc1)SC
• InChI: InChI=1S/C21H20N2O3S2/c1-25-18-10-15(14-3-5-17(27-2)6-4-14)9-16-12-23(7-8-26-20(16)18)21(24)19-11-22-13-28-19/h3-6,9-11,13H,7-8,12H2,1-2H3
• InChIKey: RBWNHPKZAMQESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(1,3-thiazol-5-ylcarbonyl)-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): 3.575514
• LogD (pH = 7.4): 3.5755186
• Log P: 3.5755186
• 摩尔折射率: 113.3874 cm^3
• 极化性: 44.35705 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.38
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2