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

• ChemBase编号: 738319
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc2c([nH]1)ccc(c2C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H23N5O3/c1-10-5-6-12-16(11(10)2)21-14(20-12)7-8-19-15(24)9-13-17(25)23(4)18(26)22(13)3/h5-6,13H,7-9H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: NQBLGLRIUAFTRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.571453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04261601
• LogD (pH = 7.4): 0.6675503
• Log P: 0.68857074
• 摩尔折射率: 95.7196 cm^3
• 极化性: 37.65478 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.05
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5