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

• ChemBase编号: 625253
• 分子式: C26H24FNO3S
• 平均质量: 449.5370632
• 单一同位素质量: 449.14609285
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1ccc(s1)C
• InChI: InChI=1S/C26H24FNO3S/c1-3-4-12-30-23-16-20(24-10-5-18(2)32-24)15-21-17-28(11-13-31-26(21)23)25(29)14-19-6-8-22(27)9-7-19/h1,5-10,15-16H,4,11-14,17H2,2H3
• InChIKey: ARSMZRBTDXBWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 9-(3-butyn-1-yloxy)-4-[(4-fluorophenyl)acetyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2186894
• LogD (pH = 7.4): 5.2186894
• Log P: 5.2186894
• 摩尔折射率: 124.1852 cm^3
• 极化性: 48.234234 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.37
• LOG S: -7.46
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7