4-(6-cyclopropylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 517677
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(C3CC3)ncn2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)C1CC1)c1ccccc1C
• InChI: InChI=1S/C23H23N3O2/c1-15-4-2-3-5-19(15)17-10-18-13-26(8-9-28-23(18)21(27)11-17)22-12-20(16-6-7-16)24-14-25-22/h2-5,10-12,14,16,27H,6-9,13H2,1H3
• InChIKey: FXQHTKKSVVLVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-cyclopropylpyrimidin-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): 4.6247945
• LogD (pH = 7.4): 4.90807
• Log P: 4.9157615
• 摩尔折射率: 110.7202 cm^3
• 极化性: 42.781815 Å^3
• 极化表面积: 58.48 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: 3.75
• LOG S: -5.12
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3