N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 201099
• 分子式: C23H21N5O5
• 平均质量: 447.44334
• 单一同位素质量: 447.1542688
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCOC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N5O5/c1-31-9-8-28-20(24)15(11-16-21(28)26-19-4-2-3-7-27(19)23(16)30)22(29)25-12-14-5-6-17-18(10-14)33-13-32-17/h2-7,10-11,24H,8-9,12-13H2,1H3,(H,25,29)
• InChIKey: UTQGDGXAIOYSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

登记号

• PubChem SID: 164257009
• PubChem CID: 4561819

理论计算性质

• Acid pKa: 14.735159
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.7222897
• LogD (pH = 7.4): 0.7316533
• Log P: 0.731774
• 摩尔折射率: 140.9659 cm^3
• 极化性: 44.866737 Å^3
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 6
• 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