7-(5-chloropyridin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 525598
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-26-12-20(4-5-20)19(25)23-6-7-27-18-14(11-23)8-13(9-17(18)24)16-3-2-15(21)10-22-16/h2-3,8-10,24H,4-7,11-12H2,1H3
• InChIKey: UNCHUEAZOPSBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6258836
• LogD (pH = 7.4): 2.622594
• Log P: 2.6263893
• 摩尔折射率: 101.1852 cm^3
• 极化性: 40.561577 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.24
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4