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

• ChemBase编号: 602119
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1ccc(cc1)SC
• InChI: InChI=1S/C21H25NO3S/c1-14(2)21(23)22-9-10-25-20-17(13-22)11-16(12-19(20)24-3)15-5-7-18(26-4)8-6-15/h5-8,11-12,14H,9-10,13H2,1-4H3
• InChIKey: MCXMRFBEKPJCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-methylpropan-1-one
• 别名: 4-isobutyryl-9-methoxy-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): 4.173634
• LogD (pH = 7.4): 4.173634
• Log P: 4.173634
• 摩尔折射率: 106.9258 cm^3
• 极化性: 42.7312 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1