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

• ChemBase编号: 668259
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc[nH]c2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O2/c1-11-2-3-12(8-14(11)21-7-6-19-16(21)23)15(22)18-5-4-13-9-17-10-20-13/h2-3,8-10H,4-7H2,1H3,(H,17,20)(H,18,22)(H,19,23)
• InChIKey: IZASIDBGMCEGTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093767
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.48324534
• LogD (pH = 7.4): 0.25382683
• Log P: 0.3058533
• 摩尔折射率: 86.4022 cm^3
• 极化性: 32.173893 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.22
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5