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

• ChemBase编号: 781094
• 分子式: C23H24N2O3S2
• 平均质量: 440.57826
• 单一同位素质量: 440.12283464
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H24N2O3S2/c1-15-24-19(14-30-15)12-22(26)25-8-9-28-23-18(13-25)10-17(11-21(23)27-2)16-4-6-20(29-3)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3
• InChIKey: IOSSRRMIUUVEEO-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-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 9-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-7-[4-(methylthio)phenyl]-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): 3.9308023
• LogD (pH = 7.4): 3.9321425
• Log P: 3.9321597
• 摩尔折射率: 121.7234 cm^3
• 极化性: 48.15462 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3