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

• ChemBase编号: 834549
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(c([nH]nc1C)C)CCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N3O2S/c1-13-4-5-20(27-13)16-10-17-12-24(8-9-26-21(17)19(25)11-16)7-6-18-14(2)22-23-15(18)3/h4-5,10-11,25H,6-9,12H2,1-3H3,(H,22,23)
• InChIKey: UDDUIPFUTIMJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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-4-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: 9.532633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7875106
• LogD (pH = 7.4): 3.4988635
• Log P: 3.8625674
• 摩尔折射率: 110.9544 cm^3
• 极化性: 42.818817 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: 3.67
• LOG S: -4.12
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4