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

• ChemBase编号: 831324
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2nc(ncc2)C)C1
• Canonical SMILES: Cc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O2S/c1-12-3-4-17(25-12)14-9-15-11-22(18-5-6-20-13(2)21-18)7-8-24-19(15)16(23)10-14/h3-6,9-10,23H,7-8,11H2,1-2H3
• InChIKey: HFEXLFIBPRNKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-methylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-methylpyrimidin-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: 9.521489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6303942
• LogD (pH = 7.4): 4.396838
• Log P: 4.430271
• 摩尔折射率: 100.2589 cm^3
• 极化性: 38.463085 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2