2-(2-oxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 646480
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: C1(=O)N(CC(=O)N(Cc2cscc2)CC2OCCC2)CCN1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CN1CCNC1=O
• InChI: InChI=1S/C15H21N3O3S/c19-14(10-17-5-4-16-15(17)20)18(8-12-3-7-22-11-12)9-13-2-1-6-21-13/h3,7,11,13H,1-2,4-6,8-10H2,(H,16,20)
• InChIKey: ZVXVUOXONNPBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2-oxoimidazolidin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.825548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1775663
• LogD (pH = 7.4): 0.17756617
• Log P: 0.17756632
• 摩尔折射率: 83.537 cm^3
• 极化性: 32.105045 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.54
• LOG S: -2.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6