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

• ChemBase编号: 508901
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-2-3-15(25-11)12-8-13-10-22(16-4-5-20-18(19)21-16)6-7-24-17(13)14(23)9-12/h2-5,8-9,23H,6-7,10H2,1H3,(H2,19,20,21)
• InChIKey: AOECPKXLWRJBMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.04
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.64

JChem

• 摩尔折射率: 100.2809 cm^3
• 极化性: 37.84037 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.523592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4661143
• LogD (pH = 7.4): 3.5368779
• Log P: 3.7640426