1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 848486
• 分子式: C19H22ClNO2S
• 平均质量: 363.90148
• 单一同位素质量: 363.10597763
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H22ClNO2S/c1-2-16-13-21(12-14-8-9-15(20)11-18(14)23-16)19(22)7-3-5-17-6-4-10-24-17/h4,6,8-11,16H,2-3,5,7,12-13H2,1H3
• InChIKey: BCSFMWSHNACJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: 8-chloro-2-ethyl-4-[4-(2-thienyl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9918413
• LogD (pH = 7.4): 4.9918413
• Log P: 4.9918413
• 摩尔折射率: 98.0815 cm^3
• 极化性: 38.175266 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.21
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4