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

• ChemBase编号: 583940
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)CC
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CC)c1ccc(s1)C
• InChI: InChI=1S/C21H23NO3S/c1-4-6-10-24-18-13-16(19-8-7-15(3)26-19)12-17-14-22(20(23)5-2)9-11-25-21(17)18/h1,7-8,12-13H,5-6,9-11,14H2,2-3H3
• InChIKey: QUGGWHNSKCBRPK-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]propan-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]propan-1-one
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-propionyl-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): 3.9421837
• LogD (pH = 7.4): 3.9421837
• Log P: 3.9421837
• 摩尔折射率: 103.8738 cm^3
• 极化性: 40.83256 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.51
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5