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

• ChemBase编号: 772168
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N5O3/c1-10-5-6-12-16(11(10)2)21-13(20-12)4-3-7-18-14(23)9-22-15(24)8-19-17(22)25/h5-6H,3-4,7-9H2,1-2H3,(H,18,23)(H,19,25)(H,20,21)
• InChIKey: BUACPDCECDAJRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.793683
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35936806
• LogD (pH = 7.4): 0.28225294
• Log P: 0.30458683
• 摩尔折射率: 91.1332 cm^3
• 极化性: 35.818233 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6