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

• ChemBase编号: 503809
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCn1ccc2c1cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-20-15(17(24)21(2)18(20)25)12-16(23)19-9-5-10-22-11-8-13-6-3-4-7-14(13)22/h3-4,6-8,11,15H,5,9-10,12H2,1-2H3,(H,19,23)
• InChIKey: RTGVWMXLBHPWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5249361
• LogD (pH = 7.4): 0.5249361
• Log P: 0.52493614
• 摩尔折射率: 93.0253 cm^3
• 极化性: 36.84287 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.14
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6