N-cyclopropyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(1H-indol-5-ylmethyl)acetamide

• ChemBase编号: 440679
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1)C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-21-16(18(25)22(2)19(21)26)10-17(24)23(14-4-5-14)11-12-3-6-15-13(9-12)7-8-20-15/h3,6-9,14,16,20H,4-5,10-11H2,1-2H3
• InChIKey: KFEZMFNPLBNVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.169111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8532931
• LogD (pH = 7.4): 0.85329306
• Log P: 0.8532932
• 摩尔折射率: 95.8947 cm^3
• 极化性: 37.953617 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.91
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5