2,3-dimethyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 777426
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H23N3O3/c1-4-12-26-16-7-5-6-15(13-16)19(24)23-10-8-17-18(9-11-23)21-14(2)22(3)20(17)25/h4-7,13H,1,8-12H2,2-3H3
• InChIKey: NYKFQWVUDWBCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(allyloxy)benzoyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2151208
• LogD (pH = 7.4): 1.215126
• Log P: 1.215126
• 摩尔折射率: 101.3945 cm^3
• 极化性: 37.777653 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: 1.15
• LOG S: -2.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4