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

• ChemBase编号: 386215
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1ccc(cc1)SC
• InChI: InChI=1S/C24H30N2O3S/c1-17(27)25-10-8-21(9-11-25)26-12-13-29-24-20(16-26)14-19(15-23(24)28-2)18-4-6-22(30-3)7-5-18/h4-7,14-15,21H,8-13,16H2,1-3H3
• InChIKey: BRTIXILKVGYBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0705892
• LogD (pH = 7.4): 2.6603422
• Log P: 2.956918
• 摩尔折射率: 123.1755 cm^3
• 极化性: 49.054596 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2