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

• ChemBase编号: 745786
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: n1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCCC#C)OCC2)nccc1C
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)Cn1nccc1C)c1ccc(s1)C
• InChI: InChI=1S/C24H25N3O3S/c1-4-5-11-29-21-14-19(22-7-6-18(3)31-22)13-20-15-26(10-12-30-24(20)21)23(28)16-27-17(2)8-9-25-27/h1,6-9,13-14H,5,10-12,15-16H2,2-3H3
• InChIKey: UETZNMYJOVBKEM-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-(5-methyl-1H-pyrazol-1-yl)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-(5-methylpyrazol-1-yl)ethanone
• 别名: 9-(3-butyn-1-yloxy)-4-[(5-methyl-1H-pyrazol-1-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5433214
• LogD (pH = 7.4): 3.5436401
• Log P: 3.5436442
• 摩尔折射率: 132.7989 cm^3
• 极化性: 47.15646 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -6.53
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7