2-(4-fluorophenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 794726
• 分子式: C28H30FNO4S
• 平均质量: 495.6055032
• 单一同位素质量: 495.18795767
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C28H30FNO4S/c1-19-5-10-26(35-19)21-15-22-17-30(27(31)14-20-6-8-23(29)9-7-20)11-13-33-28(22)25(16-21)34-18-24-4-2-3-12-32-24/h5-10,15-16,24H,2-4,11-14,17-18H2,1H3
• InChIKey: NAPJBIFFHZILBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(4-fluorophenyl)acetyl]-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 5.565103
• LogD (pH = 7.4): 5.565103
• Log P: 5.565103
• 摩尔折射率: 134.7057 cm^3
• 极化性: 52.98336 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.59
• LOG S: -7.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6