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

• ChemBase编号: 199186
• 分子式: C27H28N4O6
• 平均质量: 504.53442
• 单一同位素质量: 504.20088464
• SMILES: C\1(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)NC(=O)/C(=C/c3[nH]c4c(c3CCNC(=O)C)cccc4)/C2=O)ccc1OC
• InChI: InChI=1S/C27H28N4O6/c1-16(32)28-12-10-19-18-6-4-5-7-21(18)29-22(19)15-20-25(33)30-27(35)31(26(20)34)13-11-17-8-9-23(36-2)24(14-17)37-3/h4-9,14-15,29H,10-13H2,1-3H3,(H,28,32)(H,30,33,35)/b20-15-
• InChIKey: QNAODWWNBCKQRA-HKWRFOASSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255096
• PubChem CID: 6860863

理论计算性质

• Acid pKa: 8.080043
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9557829
• LogD (pH = 7.4): 1.8755505
• Log P: 1.9569107
• 摩尔折射率: 136.9481 cm^3
• 极化性: 53.227695 Å^3
• 极化表面积: 129.83 Å^2
• 可自由旋转的化学键: 9
• 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