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

• ChemBase编号: 503089
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)cc(nc1N)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H20N4O2S/c1-11-7-17(22-19(20)21-11)23-5-6-25-18-14(10-23)8-13(9-15(18)24)16-4-3-12(2)26-16/h3-4,7-9,24H,5-6,10H2,1-2H3,(H2,20,21,22)
• InChIKey: RELBDWUACMFVKI-UHFFFAOYSA-N

名称和登记号

名称

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

• 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: 3.1
• LOG S: -4.53

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.53353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.065453
• LogD (pH = 7.4): 3.2302525
• Log P: 3.7429755
• 摩尔折射率: 104.8724 cm^3
• 极化性: 39.60315 Å^3
• 极化表面积: 84.5 Å^2