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

• ChemBase编号: 560317
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H23N3O2S/c1-12-4-5-19(26-12)15-8-16-10-23(6-7-25-20(16)18(24)9-15)11-17-13(2)21-22-14(17)3/h4-5,8-9,24H,6-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: QSIGLOQPTHIMEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3780115
• LogD (pH = 7.4): 3.6077745
• Log P: 3.7117038
• 摩尔折射率: 106.1994 cm^3
• 极化性: 41.05146 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 3.15
• LOG S: -3.58
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3