2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 705079
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(C(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C20H22ClN3O3/c1-3-6-22-20(26)13(2)24-7-8-27-19-15(12-24)9-14(10-18(19)25)17-5-4-16(21)11-23-17/h3-5,9-11,13,25H,1,6-8,12H2,2H3,(H,22,26)
• InChIKey: QJLXQAGULSKGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.4557905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2343283
• LogD (pH = 7.4): 2.8730211
• Log P: 2.8960598
• 摩尔折射率: 104.948 cm^3
• 极化性: 41.86869 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.33
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5