7-(5-methylthiophen-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 768161
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C19H21N3O2S/c1-13-2-3-18(25-13)15-8-16-12-22(5-4-14-10-20-21-11-14)6-7-24-19(16)17(23)9-15/h2-3,8-11,23H,4-7,12H2,1H3,(H,20,21)
• InChIKey: KDNVURDHYDAWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.529367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6203995
• LogD (pH = 7.4): 3.276922
• Log P: 3.5395133
• 摩尔折射率: 101.2132 cm^3
• 极化性: 39.293613 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.13
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4