6-(3-ethoxy-4-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase编号: 777535
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(nc3n1CCCC3)C(c1cc(c(cc1)OC)OCC)CC(=O)N2
• Canonical SMILES: CCOc1cc(ccc1OC)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C19H23N3O3/c1-3-25-15-10-12(7-8-14(15)24-2)13-11-17(23)21-19-18(13)20-16-6-4-5-9-22(16)19/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,21,23)
• InChIKey: MWHKTKWZJFSEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethoxy-4-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(3-ethoxy-4-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(3-ethoxy-4-methoxyphenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.5157995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6616489
• LogD (pH = 7.4): 2.0880675
• Log P: 2.097924
• 摩尔折射率: 95.1484 cm^3
• 极化性: 36.097656 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4