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

• ChemBase编号: 195800
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: C\1(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)N(C(=O)NC1=O)C
• Canonical SMILES: CC(=O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O4/c1-10(23)19-8-7-12-11-5-3-4-6-14(11)20-15(12)9-13-16(24)21-18(26)22(2)17(13)25/h3-6,9,20H,7-8H2,1-2H3,(H,19,23)(H,21,24,26)/b13-9-
• InChIKey: CIELECFUFDHMTQ-LCYFTJDESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251710
• PubChem CID: 5581047

理论计算性质

• Acid pKa: 8.087441
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.25801015
• LogD (pH = 7.4): 0.17901087
• Log P: 0.25911894
• 摩尔折射率: 94.6541 cm^3
• 极化性: 36.76 Å^3
• 极化表面积: 111.37 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

• 简要说明: Isomers (3:2)
• 分类: Rare Derivatives of Natural Compounds