1-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 620498
• 分子式: C21H20N2O2S2
• 平均质量: 396.5257
• 单一同位素质量: 396.09661989
• SMILES: N1(C(=O)CSc2ncccc2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C21H20N2O2S2/c1-15-5-6-18-17(10-15)11-23(12-19(25-18)16-7-9-26-13-16)21(24)14-27-20-4-2-3-8-22-20/h2-10,13,19H,11-12,14H2,1H3
• InChIKey: SUWFGYPEUDPVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 7-methyl-4-[(2-pyridinylthio)acetyl]-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.712757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2558403
• LogD (pH = 7.4): 4.2586513
• Log P: 4.2586875
• 摩尔折射率: 110.3579 cm^3
• 极化性: 42.44833 Å^3
• 极化表面积: 42.43 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: 4.15
• LOG S: -5.66
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4