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

• ChemBase编号: 630530
• 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)Cc1ncsc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cscn1)c1cccnc1
• InChI: InChI=1S/C18H17N3O2S/c22-17-7-14(13-2-1-3-19-8-13)6-15-9-21(4-5-23-18(15)17)10-16-11-24-12-20-16/h1-3,6-8,11-12,22H,4-5,9-10H2
• InChIKey: PPSLYARZHXKNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.602721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8298751
• LogD (pH = 7.4): 2.167321
• Log P: 2.1761718
• 摩尔折射率: 93.3539 cm^3
• 极化性: 37.179523 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: 0.78
• LOG S: -1.33
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3