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

• ChemBase编号: 738817
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2ncc(cn2)Cl)C1
• Canonical SMILES: Clc1cnc(nc1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H15ClN4O2/c19-15-9-21-18(22-10-15)23-4-5-25-17-14(11-23)6-13(7-16(17)24)12-2-1-3-20-8-12/h1-3,6-10,24H,4-5,11H2
• InChIKey: IBTQULWGUKCQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloropyrimidin-2-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-chloropyrimidin-2-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-chloropyrimidin-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: 9.601288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.902356
• LogD (pH = 7.4): 2.9583538
• Log P: 2.9618745
• 摩尔折射率: 95.9687 cm^3
• 极化性: 37.27843 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2