N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 449257
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCn2cncc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C17H21N5O2/c1-13-3-4-14(11-15(13)22-10-7-20-17(22)24)16(23)19-5-2-8-21-9-6-18-12-21/h3-4,6,9,11-12H,2,5,7-8,10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: LKLRYRULJILPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.827395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18458414
• LogD (pH = 7.4): 0.27958688
• Log P: 0.34825224
• 摩尔折射率: 91.4635 cm^3
• 极化性: 34.009155 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: -0.21
• LOG S: -2.72
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6