2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 613195
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H21N5O4/c1-17(2)15(24)22(16(25)21-17)9-14(23)18-7-6-13-19-11-5-4-10(26-3)8-12(11)20-13/h4-5,8H,6-7,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,25)
• InChIKey: SGMHZOFBZKTFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.335533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.52817655
• LogD (pH = 7.4): -0.17450076
• Log P: -0.16705829
• 摩尔折射率: 91.9662 cm^3
• 极化性: 36.672134 Å^3
• 极化表面积: 116.42 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: 3
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6