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

• ChemBase编号: 201137
• 分子式: C24H22N4O5
• 平均质量: 446.45528
• 单一同位素质量: 446.15901982
• SMILES: N1(C(=O)NC(=O)/C(=C/NC(C(=O)OC)Cc2c[nH]c3c2cccc3)/C1=O)Cc1ccccc1
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)N/C=C\1/C(=O)NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C24H22N4O5/c1-33-23(31)20(11-16-12-25-19-10-6-5-9-17(16)19)26-13-18-21(29)27-24(32)28(22(18)30)14-15-7-3-2-4-8-15/h2-10,12-13,20,25-26H,11,14H2,1H3,(H,27,29,32)/b18-13-
• InChIKey: VCAZERSLRQBALC-AQTBWJFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257047
• PubChem CID: 16399787

理论计算性质

• Acid pKa: 8.049091
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2799199
• LogD (pH = 7.4): 2.194338
• Log P: 2.2811308
• 摩尔折射率: 119.3249 cm^3
• 极化性: 46.964504 Å^3
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 8
• 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