4-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 582849
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H19N3O2S/c1-13-12-25-18(21-13)11-22-5-6-24-19-16(10-22)7-15(8-17(19)23)14-3-2-4-20-9-14/h2-4,7-9,12,23H,5-6,10-11H2,1H3
• InChIKey: ZYXZGESWXRMNHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.602807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.682984
• LogD (pH = 7.4): 2.2810209
• Log P: 2.2992365
• 摩尔折射率: 97.7946 cm^3
• 极化性: 38.94014 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.16
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3