1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 529856
• 分子式: C23H23NO2S
• 平均质量: 377.49922
• 单一同位素质量: 377.14494998
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CC(Oc2c(C1)cccc2)c1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C23H23NO2S/c25-23(14-6-11-20-12-7-15-27-20)24-16-19-10-4-5-13-21(19)26-22(17-24)18-8-2-1-3-9-18/h1-5,7-10,12-13,15,22H,6,11,14,16-17H2
• InChIKey: SWCWSLWYQSHJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: 2-phenyl-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): 5.2329392
• LogD (pH = 7.4): 5.2329392
• Log P: 5.2329392
• 摩尔折射率: 108.6167 cm^3
• 极化性: 42.207077 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -6.07
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5