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

• ChemBase编号: 580952
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-3-4-6-20(15)18-9-19-14-25(7-8-27-22(19)21(26)10-18)13-17-11-23-16(2)24-12-17/h3-6,9-12,26H,7-8,13-14H2,1-2H3
• InChIKey: KMUTWZLVGXOYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8533351
• LogD (pH = 7.4): 3.6842232
• Log P: 3.7202454
• 摩尔折射率: 107.1545 cm^3
• 极化性: 42.074196 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.57
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3