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

• ChemBase编号: 429767
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCCC#C)c1ccc(s1)C
• InChI: InChI=1S/C21H23NO4S/c1-4-5-9-25-18-12-16(19-7-6-15(2)27-19)11-17-13-22(20(23)14-24-3)8-10-26-21(17)18/h1,6-7,11-12H,5,8-10,13-14H2,2-3H3
• InChIKey: UWJFLNQTUOOZAB-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-methoxyethan-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-methoxyethanone
• 别名: 9-(3-butyn-1-yloxy)-4-(methoxyacetyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0675263
• LogD (pH = 7.4): 3.0675263
• Log P: 3.0675263
• 摩尔折射率: 105.7003 cm^3
• 极化性: 41.52674 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.56
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6