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

• ChemBase编号: 354341
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1(nc(cc1C)C)CCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-10-15(2)24(22-14)7-6-23-8-9-26-21-18(13-23)11-17(12-19(21)25)20-5-4-16(3)27-20/h4-5,10-12,25H,6-9,13H2,1-3H3
• InChIKey: PIFSUVZGQRICNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4229062
• LogD (pH = 7.4): 3.7695735
• Log P: 3.9126277
• 摩尔折射率: 120.8918 cm^3
• 极化性: 42.816807 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.92
• LOG S: -4.34
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4