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

• ChemBase编号: 432290
• 分子式: C25H26N2O4S
• 平均质量: 450.54994
• 单一同位素质量: 450.16132832
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCCC#C)OCC2)c(onc1C)C
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1ccc(s1)C
• InChI: InChI=1S/C25H26N2O4S/c1-5-6-10-29-22-13-19(23-8-7-16(2)32-23)12-20-15-27(9-11-30-25(20)22)24(28)14-21-17(3)26-31-18(21)4/h1,7-8,12-13H,6,9-11,14-15H2,2-4H3
• InChIKey: JTNFUCZNYHPMTD-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-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 9-(3-butyn-1-yloxy)-4-[(3,5-dimethyl-4-isoxazolyl)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): 3.7714171
• LogD (pH = 7.4): 3.771464
• Log P: 3.7714646
• 摩尔折射率: 125.152 cm^3
• 极化性: 48.09654 Å^3
• 极化表面积: 64.8 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: 4.11
• LOG S: -6.7
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7