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

• ChemBase编号: 196252
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=Cc2[nH]c3c(c2CCNC(=O)C)cccc3)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CC(=O)NCCc1c(C=C2C(=O)N(C)C(=O)N(C2=O)C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-11(24)20-9-8-13-12-6-4-5-7-15(12)21-16(13)10-14-17(25)22(2)19(27)23(3)18(14)26/h4-7,10,21H,8-9H2,1-3H3,(H,20,24)
• InChIKey: PLHKWHKUWADIGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252162
• PubChem CID: 5581179

理论计算性质

• Acid pKa: 14.683485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48279485
• LogD (pH = 7.4): 0.482795
• Log P: 0.48279503
• 摩尔折射率: 99.5508 cm^3
• 极化性: 38.597134 Å^3
• 极化表面积: 102.58 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

• 分类: Rare Derivatives of Natural Compounds