7-(2-methylphenyl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 549891
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2nnc(cc2)C)C1
• Canonical SMILES: Cc1ccc(nn1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O2/c1-14-5-3-4-6-18(14)16-11-17-13-24(20-8-7-15(2)22-23-20)9-10-26-21(17)19(25)12-16/h3-8,11-12,25H,9-10,13H2,1-2H3
• InChIKey: ARUAKBRMDSFTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8325315
• LogD (pH = 7.4): 3.8591998
• Log P: 3.8620334
• 摩尔折射率: 104.3631 cm^3
• 极化性: 39.838604 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2