3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 843827
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H23N3O4/c1-12-16(13(2)21-19(25)20-12)4-6-18(24)22-7-8-26-17-5-3-14(11-23)9-15(17)10-22/h3,5,9,23H,4,6-8,10-11H2,1-2H3,(H,20,21,25)
• InChIKey: VLJOUBRWRJPWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 5-{3-[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.355554
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0383433
• LogD (pH = 7.4): 1.0383495
• Log P: 1.0383501
• 摩尔折射率: 97.2791 cm^3
• 极化性: 36.96129 Å^3
• 极化表面积: 95.78 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: 2
• Log P: -0.8
• LOG S: -2.43
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4