7-(2-methylphenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 363323
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc2c1cc[nH]2)c1ccccc1C
• InChI: InChI=1S/C22H20N4O2/c1-14-4-2-3-5-17(14)15-10-16-12-26(8-9-28-20(16)19(27)11-15)22-18-6-7-23-21(18)24-13-25-22/h2-7,10-11,13,27H,8-9,12H2,1H3,(H,23,24,25)
• InChIKey: MARIUQRWTANWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6456175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0000136
• LogD (pH = 7.4): 4.289032
• Log P: 4.470819
• 摩尔折射率: 109.7686 cm^3
• 极化性: 42.617157 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 3.26
• LOG S: -4.7
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2