1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 859755
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-2-3-4-18(24)22-7-8-25-19-14(12-22)9-13(10-17(19)23)16-6-5-15(20)11-21-16/h2,5-6,9-11,23H,1,3-4,7-8,12H2
• InChIKey: ZRMGMCATEJIONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(5-chloropyridin-2-yl)-4-pent-4-enoyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2134027
• LogD (pH = 7.4): 3.2101133
• Log P: 3.2139084
• 摩尔折射率: 96.6321 cm^3
• 极化性: 38.500164 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4