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

• ChemBase编号: 199158
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C21H19N5O3/c1-25-18(22)15(20(27)23-12-13-6-8-14(29-2)9-7-13)11-16-19(25)24-17-5-3-4-10-26(17)21(16)28/h3-11,22H,12H2,1-2H3,(H,23,27)
• InChIKey: YPIIEUKLFCBMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N-[(4-methoxyphenyl)methyl]-7-methyl-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: 6-imino-N-[(4-methoxyphenyl)methyl]-7-methyl-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: 164255068
• PubChem CID: 4295523

理论计算性质

• Acid pKa: 14.951819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9289377
• LogD (pH = 7.4): 0.996905
• Log P: 0.99784476
• 摩尔折射率: 130.6187 cm^3
• 极化性: 40.496666 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 4
• 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