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

• ChemBase编号: 818233
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C18H23N5O4/c1-21(16(24)10-14-17(25)23(3)18(26)22(14)2)8-7-15-19-12-6-5-11(27-4)9-13(12)20-15/h5-6,9,14H,7-8,10H2,1-4H3,(H,19,20)
• InChIKey: CQIYDXMFJKYHHL-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-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.13491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7290725
• LogD (pH = 7.4): -0.28310043
• Log P: -0.27226725
• 摩尔折射率: 96.9971 cm^3
• 极化性: 38.50566 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 6