5-{[benzyl(methyl)amino]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 501295
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCN1CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c1-22(12-14-5-3-2-4-6-14)13-15-11-16(21-26-15)17(24)19-7-9-23-10-8-20-18(23)25/h2-6,11H,7-10,12-13H2,1H3,(H,19,24)(H,20,25)
• InChIKey: SZMMQLMPUWTLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.105492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2165402
• LogD (pH = 7.4): 0.18530454
• Log P: 0.34797335
• 摩尔折射率: 98.0306 cm^3
• 极化性: 36.66025 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 8