1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 632615
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)Cn2ncnc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)Cn1cncn1
• InChI: InChI=1S/C18H18N4O3S/c1-12-2-3-16(26-12)13-6-14-8-21(4-5-25-18(14)15(23)7-13)17(24)9-22-11-19-10-20-22/h2-3,6-7,10-11,23H,4-5,8-9H2,1H3
• InChIKey: KRUABXCLPCAPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-(5-methyl-2-thienyl)-4-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9946791
• LogD (pH = 7.4): 1.9916718
• Log P: 1.9949249
• 摩尔折射率: 110.0058 cm^3
• 极化性: 38.192707 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3