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

• ChemBase编号: 854082
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nccs1)c1cccnc1
• InChI: InChI=1S/C18H17N3O2S/c22-16-9-14(13-2-1-3-19-10-13)8-15-11-21(5-6-23-18(15)16)12-17-20-4-7-24-17/h1-4,7-10,22H,5-6,11-12H2
• InChIKey: OYVZELTXEYBQRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7415192
• LogD (pH = 7.4): 2.1567981
• Log P: 2.1678662
• 摩尔折射率: 93.2031 cm^3
• 极化性: 37.182167 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: 2.34
• LOG S: -2.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3