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

• ChemBase编号: 373751
• 分子式: C23H23NO3S
• 平均质量: 393.49862
• 单一同位素质量: 393.1398646
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1ccc(cc1)C
• InChI: InChI=1S/C23H23NO3S/c1-16-3-5-18(6-4-16)19-12-20-14-24(22(25)11-17-7-10-28-15-17)8-9-27-23(20)21(13-19)26-2/h3-7,10,12-13,15H,8-9,11,14H2,1-2H3
• InChIKey: CUATWIGJLKNXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(4-methylphenyl)-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-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 9-methoxy-7-(4-methylphenyl)-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): 4.430098
• LogD (pH = 7.4): 4.430098
• Log P: 4.430098
• 摩尔折射率: 111.8344 cm^3
• 极化性: 44.157394 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: 4.43
• LOG S: -5.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3