4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 481626
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(ncn2)COC)C1
• Canonical SMILES: COCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-26-12-17-9-19(23-13-22-17)24-5-6-27-20-16(11-24)7-15(8-18(20)25)14-3-2-4-21-10-14/h2-4,7-10,13,25H,5-6,11-12H2,1H3
• InChIKey: RZYAZKHOXBVYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601438
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.160286
• LogD (pH = 7.4): 2.2270906
• Log P: 2.23075
• 摩尔折射率: 102.5763 cm^3
• 极化性: 39.75612 Å^3
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 4