7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 504312
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCc1c(O)cccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCc1ccccc1O
• InChI: InChI=1S/C19H23N3O3/c1-13-20-16-10-12-22(11-9-15(16)19(25)21(13)2)18(24)8-7-14-5-3-4-6-17(14)23/h3-6,23H,7-12H2,1-2H3
• InChIKey: LPPUOGQQHGYOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(2-hydroxyphenyl)propanoyl]-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: 9.365889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7626492
• LogD (pH = 7.4): 0.7580714
• Log P: 0.76271623
• 摩尔折射率: 96.4019 cm^3
• 极化性: 36.32706 Å^3
• 极化表面积: 73.21 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: -0.29
• LOG S: -2.17
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3