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

• ChemBase编号: 438260
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCCC#C)c1ccc(s1)C
• InChI: InChI=1S/C23H25NO3S/c1-4-6-8-22(25)24-11-13-27-23-19(16-24)14-18(21-10-9-17(3)28-21)15-20(23)26-12-7-5-2/h2,4,9-10,14-15H,1,6-8,11-13,16H2,3H3
• InChIKey: YRKSFZAXTHCLSV-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]pent-4-en-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]pent-4-en-1-one
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(4-pentenoyl)-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): 4.527333
• LogD (pH = 7.4): 4.5273333
• Log P: 4.5273333
• 摩尔折射率: 113.1199 cm^3
• 极化性: 44.278366 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -6.23
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8