4-(6-ethylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 857063
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O2S/c1-3-16-10-19(22-12-21-16)23-6-7-25-20-15(11-23)8-14(9-17(20)24)18-5-4-13(2)26-18/h4-5,8-10,12,24H,3,6-7,11H2,1-2H3
• InChIKey: WGYZTNHOSXVASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-ethylpyrimidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3185015
• LogD (pH = 7.4): 4.733595
• Log P: 4.7460885
• 摩尔折射率: 104.8529 cm^3
• 极化性: 40.303104 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 3.52
• LOG S: -4.88
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3