N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 198487
• 分子式: C24H22N4O5
• 平均质量: 446.45528
• 单一同位素质量: 446.15901982
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)NC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
• InChI: InChI=1S/C24H22N4O5/c1-14(29)25-11-10-18-17-8-3-4-9-20(17)26-21(18)13-19-22(30)27-24(32)28(23(19)31)15-6-5-7-16(12-15)33-2/h3-9,12-13,26H,10-11H2,1-2H3,(H,25,29)(H,27,30,32)/b19-13-
• InChIKey: OGECLJSSCYJHDS-UYRXBGFRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254397
• PubChem CID: 5581445

理论计算性质

• Acid pKa: 7.556826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7556556
• LogD (pH = 7.4): 1.5331862
• Log P: 1.7594061
• 摩尔折射率: 120.8949 cm^3
• 极化性: 47.00292 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