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

• ChemBase编号: 314386
• 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)COc1cc(ccc1)C)CC2)C)C
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-5-4-6-15(11-13)25-12-18(23)22-9-7-16-17(8-10-22)20-14(2)21(3)19(16)24/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: NKTFAUBVWYHVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580061
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81769
• LogD (pH = 7.4): 0.81769794
• Log P: 0.81769806
• 摩尔折射率: 96.1014 cm^3
• 极化性: 36.323833 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.02
• LOG S: -2.56
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3