4-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one

• ChemBase编号: 706088
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: N1(C(=O)C2CC(=O)NC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H18ClN3O4/c20-14-1-2-15(21-9-14)11-5-13-10-23(3-4-27-18(13)16(24)6-11)19(26)12-7-17(25)22-8-12/h1-2,5-6,9,12,24H,3-4,7-8,10H2,(H,22,25)
• InChIKey: JNKFMGPDWIRFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 4-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• 别名: 4-{[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.454193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.950106
• LogD (pH = 7.4): 0.94681644
• Log P: 0.9506117
• 摩尔折射率: 98.4592 cm^3
• 极化性: 39.25925 Å^3
• 极化表面积: 91.76 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: 2
• Log P: -0.44
• LOG S: -2.96
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2