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

• ChemBase编号: 590619
• 分子式: C20H21NO3S
• 平均质量: 355.45064
• 单一同位素质量: 355.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)C
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C20H21NO3S/c1-4-5-9-23-18-12-16(19-7-6-14(2)25-19)11-17-13-21(15(3)22)8-10-24-20(17)18/h1,6-7,11-12H,5,8-10,13H2,2-3H3
• InChIKey: MVQFBXPZVGEHSX-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]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]ethanone
• 别名: 4-acetyl-9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.241648
• LogD (pH = 7.4): 3.241648
• Log P: 3.241648
• 摩尔折射率: 99.2469 cm^3
• 极化性: 38.990353 Å^3
• 极化表面积: 38.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.8
• 极化表面积: 38.77 Å^2