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

• ChemBase编号: 610820
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)C(n1nccc1)C
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-4-5-18(27-13)15-10-16-12-22(8-9-26-19(16)17(24)11-15)20(25)14(2)23-7-3-6-21-23/h3-7,10-11,14,24H,8-9,12H2,1-2H3
• InChIKey: JDVIBFBUDSPVOW-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-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)propan-1-one
• 别名: 7-(5-methyl-2-thienyl)-4-[2-(1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2500625
• LogD (pH = 7.4): 3.2469568
• Log P: 3.2502089
• 摩尔折射率: 115.3256 cm^3
• 极化性: 40.89768 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3