7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 613665
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(c(c(c1)OC)O)F)CC2)C)C
• Canonical SMILES: COc1cc(CN2CCc3c(CC2)c(=O)n(c(n3)C)C)cc(c1O)F
• InChI: InChI=1S/C18H22FN3O3/c1-11-20-15-5-7-22(6-4-13(15)18(24)21(11)2)10-12-8-14(19)17(23)16(9-12)25-3/h8-9,23H,4-7,10H2,1-3H3
• InChIKey: OOMUUMPEEZVBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(3-fluoro-4-hydroxy-5-methoxybenzyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.082167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.313539
• LogD (pH = 7.4): 0.39642754
• Log P: 0.69003063
• 摩尔折射率: 94.1 cm^3
• 极化性: 35.172623 Å^3
• 极化表面积: 65.37 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3