3-{[2-(2-{[(5Z)-1-(2,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

• ChemBase编号: 199641
• 分子式: C27H26N4O6
• 平均质量: 502.51854
• 单一同位素质量: 502.18523457
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)CCC(=O)O)cccc3)/C(=O)NC1=O)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(CCC(=O)O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O6/c1-15-7-8-22(16(2)13-15)31-26(36)19(25(35)30-27(31)37)14-21-18(17-5-3-4-6-20(17)29-21)11-12-28-23(32)9-10-24(33)34/h3-8,13-14,29H,9-12H2,1-2H3,(H,28,32)(H,33,34)(H,30,35,37)/b19-14-
• InChIKey: SGYVLKIPDQKRDU-RGEXLXHISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255551
• PubChem CID: 5925580

理论计算性质

• Acid pKa: 4.301521
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.5421355
• LogD (pH = 7.4): -0.41911846
• Log P: 2.7687829
• 摩尔折射率: 135.4074 cm^3
• 极化性: 52.224617 Å^3
• 极化表面积: 148.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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