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

• ChemBase编号: 647354
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c1-27-21-23-10-14(11-24-21)12-25-5-6-28-20-17(13-25)7-16(9-19(20)26)15-3-2-4-18(22)8-15/h2-4,7-11,26H,5-6,12-13H2,1H3
• InChIKey: YTJIDRIOPYTSRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.8334398
• Log P: 3.8552287
• 摩尔折射率: 108.7029 cm^3
• 极化性: 42.899788 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.6421585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1922023

Provided by Chembridge

• Log P: 2.41
• LOG S: -3.15
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1