7-(5-chloropyridin-2-yl)-4-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 322787
• 分子式: C18H14ClFN4O2
• 平均质量: 372.7807632
• 单一同位素质量: 372.07893161
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(c2ncc(cn2)F)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ncc(cn1)F
• InChI: InChI=1S/C18H14ClFN4O2/c19-13-1-2-15(21-7-13)11-5-12-10-24(18-22-8-14(20)9-23-18)3-4-26-17(12)16(25)6-11/h1-2,5-9,25H,3-4,10H2
• InChIKey: PAWFUBZDSGQWRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4899044
• LogD (pH = 7.4): 3.4866312
• Log P: 3.4904268
• 摩尔折射率: 95.8131 cm^3
• 极化性: 36.969635 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: 3.22
• LOG S: -4.67
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2