4-[6-(dimethylamino)pyrimidin-4-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 555213
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)N(C)C)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)N(C)C)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-6-4-5-7-18(15)16-10-17-13-26(8-9-28-22(17)19(27)11-16)21-12-20(25(2)3)23-14-24-21/h4-7,10-12,14,27H,8-9,13H2,1-3H3
• InChIKey: PHPBISKMHREZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3862274
• LogD (pH = 7.4): 4.5852637
• Log P: 4.7070966
• 摩尔折射率: 113.4716 cm^3
• 极化性: 42.876476 Å^3
• 极化表面积: 61.72 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: 3.71
• LOG S: -5.11
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3