4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 836331
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCSc2n(ccn2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-3-4-13(11-14(12)22-9-6-19-16(22)24)15(23)18-7-10-25-17-20-5-8-21(17)2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: AXCUJRJCFAINGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.818495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1634338
• LogD (pH = 7.4): 1.3381878
• Log P: 1.3410742
• 摩尔折射率: 99.0335 cm^3
• 极化性: 37.001858 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6