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

• ChemBase编号: 474912
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: n1c(oc(c1CNC(=O)CCc1sccc1)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C24H27N3O4S/c1-16-21(15-25-22(28)8-7-20-6-3-13-32-20)27-24(31-16)18-4-2-5-19(14-18)26-23(29)17-9-11-30-12-10-17/h2-6,13-14,17H,7-12,15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: OZUNCAHTEFAKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0160573
• LogD (pH = 7.4): 3.0160615
• Log P: 3.0160618
• 摩尔折射率: 134.3942 cm^3
• 极化性: 47.39644 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: 1.74
• LOG S: -6.04
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8