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

• ChemBase编号: 608076
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCOc1c(C)cccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCOc1ccccc1C
• InChI: InChI=1S/C20H25N3O3/c1-14-6-4-5-7-18(14)26-13-10-19(24)23-11-8-16-17(9-12-23)21-15(2)22(3)20(16)25/h4-7H,8-13H2,1-3H3
• InChIKey: DFKSIHSUNLRBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0547029
• LogD (pH = 7.4): 1.0547106
• Log P: 1.0547107
• 摩尔折射率: 100.8008 cm^3
• 极化性: 38.163387 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4