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

• ChemBase编号: 632833
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H23N3O2S/c1-3-20-22-10-15(11-23-20)12-24-6-7-26-21-17(13-24)8-16(9-18(21)25)19-5-4-14(2)27-19/h4-5,8-11,25H,3,6-7,12-13H2,1-2H3
• InChIKey: XKOKTRJSHMTYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-ethylpyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-ethylpyrimidin-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: 9.522726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4890296
• LogD (pH = 7.4): 4.1581078
• Log P: 4.1824427
• 摩尔折射率: 108.6864 cm^3
• 极化性: 42.53815 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.02
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4