N-[2-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase编号: 626623
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1sccc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C23H25N3O4S/c1-15-19(14-24-21(27)11-10-16-6-5-13-31-16)26-23(30-15)17-7-2-3-8-18(17)25-22(28)20-9-4-12-29-20/h2-3,5-8,13,20H,4,9-12,14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: NGPQUWLLDVDAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: N-{2-[5-methyl-4-({[3-(2-thienyl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.747674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0386846
• LogD (pH = 7.4): 3.0386696
• Log P: 3.0386882
• 摩尔折射率: 129.3832 cm^3
• 极化性: 45.563225 Å^3
• 极化表面积: 93.46 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: 1.32
• LOG S: -5.44
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8