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

• ChemBase编号: 647581
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(nc(cs1)CO)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: OCc1csc(n1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H17N3O3S/c22-10-15-11-25-18(20-15)21-4-5-24-17-14(9-21)6-13(7-16(17)23)12-2-1-3-19-8-12/h1-3,6-8,11,22-23H,4-5,9-10H2
• InChIKey: BDMJGUXPXPZUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2001202
• LogD (pH = 7.4): 2.2561977
• Log P: 2.2597191
• 摩尔折射率: 95.529 cm^3
• 极化性: 37.409348 Å^3
• 极化表面积: 78.71 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: 2
• Log P: 0.02
• LOG S: -1.81
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3