4-(2-ethylpyrimidine-5-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 785018
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2cnc(nc2)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-2-19-23-11-17(12-24-19)21(27)25-6-7-28-20-16(13-25)8-15(9-18(20)26)14-4-3-5-22-10-14/h3-5,8-12,26H,2,6-7,13H2,1H3
• InChIKey: RSNPRHXYQLAYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8926336
• LogD (pH = 7.4): 1.9489745
• Log P: 1.9525068
• 摩尔折射率: 104.9124 cm^3
• 极化性: 40.693367 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.37
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3