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

• ChemBase编号: 329614
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: n1c(oc(c1CNC(=O)CCc1ccccc1)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C26H29N3O4/c1-18-23(17-27-24(30)11-10-19-6-3-2-4-7-19)29-26(33-18)21-8-5-9-22(16-21)28-25(31)20-12-14-32-15-13-20/h2-9,16,20H,10-15,17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: NSWMNYCLZOYYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.680041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1031759
• LogD (pH = 7.4): 3.1031802
• Log P: 3.1031804
• 摩尔折射率: 137.3503 cm^3
• 极化性: 48.72313 Å^3
• 极化表面积: 93.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -6.08
• 极化表面积: 93.46 Å^2