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

• ChemBase编号: 827688
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 392.10400348
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H17ClN4O2/c22-16-3-1-2-13(9-16)14-8-15-11-26(6-7-28-19(15)18(27)10-14)21-17-4-5-23-20(17)24-12-25-21/h1-5,8-10,12,27H,6-7,11H2,(H,23,24,25)
• InChIKey: GKJFZCPTTXBAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-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: 9.641999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0906367
• LogD (pH = 7.4): 4.3796344
• Log P: 4.5614424
• 摩尔折射率: 109.5322 cm^3
• 极化性: 42.691162 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: 3.36
• LOG S: -4.93
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2