6,7-dimethoxy-3-{[11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl]amino}-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 223005
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c12n(c3c(n1)cc(NC1OC(=O)c4c1ccc(c4OC)OC)cc3)CCN(C2)CCOC
• Canonical SMILES: COCCN1CCn2c(C1)nc1c2ccc(c1)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H26N4O5/c1-29-11-10-26-8-9-27-17-6-4-14(12-16(17)25-19(27)13-26)24-22-15-5-7-18(30-2)21(31-3)20(15)23(28)32-22/h4-7,12,22,24H,8-11,13H2,1-3H3
• InChIKey: IOXLDYNITFYDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-{[11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]amino}-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 6,7-dimethoxy-3-{[11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]amino}-3H-2-benzofuran-1-one

登记号

• PubChem SID: 164278915
• PubChem CID: 45490632

理论计算性质

• Acid pKa: 11.241425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3815782
• LogD (pH = 7.4): 2.0908496
• Log P: 2.1189816
• 摩尔折射率: 119.3361 cm^3
• 极化性: 46.556396 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds