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

• ChemBase编号: 200027
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C(=O)NC1=O)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O5/c1-3-22(30)26-12-11-18-17-9-4-5-10-20(17)27-21(18)14-19-23(31)28-25(33)29(24(19)32)15-7-6-8-16(13-15)34-2/h4-10,13-14,27H,3,11-12H2,1-2H3,(H,26,30)(H,28,31,33)/b19-14-
• InChIKey: LSKYETSVYXMGTK-RGEXLXHISA-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]propanamide
• 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]propanamide

登记号

• PubChem SID: 164255937
• PubChem CID: 5581820

理论计算性质

• Acid pKa: 7.556826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4561913
• LogD (pH = 7.4): 2.233722
• Log P: 2.4599419
• 摩尔折射率: 125.5218 cm^3
• 极化性: 48.84188 Å^3
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 7
• 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