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

• ChemBase编号: 743608
• 分子式: C23H23NO3S2
• 平均质量: 425.56362
• 单一同位素质量: 425.1119356
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1ccc(cc1)SC
• InChI: InChI=1S/C23H23NO3S2/c1-26-21-13-18(17-3-5-20(28-2)6-4-17)12-19-14-24(8-9-27-23(19)21)22(25)11-16-7-10-29-15-16/h3-7,10,12-13,15H,8-9,11,14H2,1-2H3
• InChIKey: LGPIZIYLYLKEJY-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethanone
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(3-thienylacetyl)-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): 4.5448937
• LogD (pH = 7.4): 4.5448937
• Log P: 4.5448937
• 摩尔折射率: 119.5521 cm^3
• 极化性: 47.2751 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.57
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3