2-{2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}cyclopentan-1-one

• ChemBase编号: 383460
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CC2C(=O)CCC2)C1
• Canonical SMILES: O=C1CCCC1CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N2O4/c24-18-5-1-3-14(18)11-20(26)23-7-8-27-21-17(13-23)9-16(10-19(21)25)15-4-2-6-22-12-15/h2,4,6,9-10,12,14,25H,1,3,5,7-8,11,13H2
• InChIKey: LTCMCPYGJNJRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}cyclopentan-1-one
• IUPAC传统名: 2-{2-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}cyclopentan-1-one
• 别名: 2-[2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]cyclopentanone

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8132079
• LogD (pH = 7.4): 1.8690937
• Log P: 1.8726128
• 摩尔折射率: 100.1699 cm^3
• 极化性: 39.889057 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3