2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 581785
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CC1N(C)C(=O)N(C1=O)C)c[nH]2
• InChI: InChI=1S/C18H22N4O4/c1-21-15(17(24)22(2)18(21)25)9-16(23)19-7-6-11-10-20-14-5-4-12(26-3)8-13(11)14/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,23)
• InChIKey: ZYNGEPUTTQAPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.194063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29504248
• LogD (pH = 7.4): 0.29504243
• Log P: 0.29504248
• 摩尔折射率: 95.005 cm^3
• 极化性: 37.532806 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.63
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6