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

• ChemBase编号: 407718
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H17ClN2O3/c1-2-3-17(23)21-6-7-24-18-13(11-21)8-12(9-16(18)22)15-5-4-14(19)10-20-15/h2,4-5,8-10,22H,1,3,6-7,11H2
• InChIKey: TVHXPLHZFKBYCG-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]but-3-en-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
• 别名: 4-but-3-enoyl-7-(5-chloropyridin-2-yl)-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): 2.768834
• LogD (pH = 7.4): 2.7655447
• Log P: 2.7693398
• 摩尔折射率: 92.0311 cm^3
• 极化性: 36.659657 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3