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

• ChemBase编号: 549457
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc2c1CCC2)c1ccccc1C
• InChI: InChI=1S/C23H23N3O2/c1-15-5-2-3-6-18(15)16-11-17-13-26(9-10-28-22(17)21(27)12-16)23-19-7-4-8-20(19)24-14-25-23/h2-3,5-6,11-12,14,27H,4,7-10,13H2,1H3
• InChIKey: YEVCETVNGDIISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]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: 9.644418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5927057
• LogD (pH = 7.4): 4.8784423
• Log P: 4.8861966
• 摩尔折射率: 111.1869 cm^3
• 极化性: 42.703693 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: 3.82
• LOG S: -5.18
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2