methyl 3-(1H-indol-3-yl)-2-({[(5Z)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)propanoate

• ChemBase编号: 199425
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: N1(C(=O)NC(=O)/C(=C/NC(C(=O)OC)Cc2c[nH]c3c2cccc3)/C1=O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)N/C=C\1/C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C18H18N4O5/c1-22-16(24)12(15(23)21-18(22)26)9-20-14(17(25)27-2)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,21,23,26)/b12-9-
• InChIKey: MNMMERKRJHAMMN-XFXZXTDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-yl)-2-({[(5Z)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)propanoate
• IUPAC传统名: methyl 3-(1H-indol-3-yl)-2-({[(5Z)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)propanoate

登记号

• PubChem SID: 164255335
• PubChem CID: 6138375

理论计算性质

• Acid pKa: 8.065154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5554907
• LogD (pH = 7.4): 0.47272375
• Log P: 0.5566576
• 摩尔折射率: 94.7123 cm^3
• 极化性: 37.408356 Å^3
• 极化表面积: 120.6 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds