3-{2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 644869
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]c2c(n1)c(C)ccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H19N5O3/c1-10-4-2-5-11-15(10)20-16(19-11)12-6-3-7-21(12)14(24)9-22-13(23)8-18-17(22)25/h2,4-5,12H,3,6-9H2,1H3,(H,18,25)(H,19,20)
• InChIKey: VIXNOYSWUAEQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(4-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.649767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09380101
• LogD (pH = 7.4): 0.10362526
• Log P: 0.10692132
• 摩尔折射率: 88.8206 cm^3
• 极化性: 35.1742 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.24
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3