7-(3-chlorophenyl)-4-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 417233
• 分子式: C23H21ClFNO3
• 平均质量: 413.8691432
• 单一同位素质量: 413.11939944
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H21ClFNO3/c1-28-20-6-5-16(21(25)12-20)13-26-7-8-29-23-18(14-26)9-17(11-22(23)27)15-3-2-4-19(24)10-15/h2-6,9-12,27H,7-8,13-14H2,1H3
• InChIKey: YSUCOXMECCQGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(2-fluoro-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4518695
• LogD (pH = 7.4): 5.2126713
• Log P: 5.242655
• 摩尔折射率: 112.309 cm^3
• 极化性: 44.32974 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.69
• LOG S: -5.0
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3