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

• ChemBase编号: 852761
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H21ClN2O2/c1-15-2-4-16(5-3-15)13-25-8-9-27-22-18(14-25)10-17(11-21(22)26)20-7-6-19(23)12-24-20/h2-7,10-12,26H,8-9,13-14H2,1H3
• InChIKey: AFOJVMKBHLTRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(4-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.459038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2407696
• LogD (pH = 7.4): 4.7239985
• Log P: 4.9392233
• 摩尔折射率: 108.1417 cm^3
• 极化性: 43.06671 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.2
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3