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

• ChemBase编号: 413014
• 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)Cc1[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H21N3O2S/c1-12-7-16(21-20-12)11-22-5-6-24-19-15(10-22)8-14(9-17(19)23)18-4-3-13(2)25-18/h3-4,7-9,23H,5-6,10-11H2,1-2H3,(H,20,21)
• InChIKey: NCJDYJYVWNNXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1H-pyrazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(5-methyl-2H-pyrazol-3-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-methyl-1H-pyrazol-5-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: 9.522664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8299956
• LogD (pH = 7.4): 3.4127512
• Log P: 3.4321437
• 摩尔折射率: 100.9272 cm^3
• 极化性: 39.28874 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: 2.69
• LOG S: -3.08
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3