7-(3-chlorophenyl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 657588
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c1(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H20ClN3O2/c23-17-4-1-3-14(10-17)15-9-16-12-26(7-8-28-21(16)20(27)11-15)22-18-5-2-6-19(18)24-13-25-22/h1,3-4,9-11,13,27H,2,5-8,12H2
• InChIKey: DSAZIIOQGIFYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.683329
• LogD (pH = 7.4): 4.969045
• Log P: 4.97682
• 摩尔折射率: 110.9505 cm^3
• 极化性: 42.78407 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 3.92
• LOG S: -5.42
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2