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

• ChemBase编号: 483996
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: n1c(oc(c1CNC(=O)c1cc(OCC=C)ccc1)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C27H29N3O5/c1-3-12-34-23-9-5-6-20(16-23)25(31)28-17-24-18(2)35-27(30-24)21-7-4-8-22(15-21)29-26(32)19-10-13-33-14-11-19/h3-9,15-16,19H,1,10-14,17H2,2H3,(H,28,31)(H,29,32)
• InChIKey: QJDXXXVBNHCVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2520204
• LogD (pH = 7.4): 3.2520247
• Log P: 3.252025
• 摩尔折射率: 144.3238 cm^3
• 极化性: 50.78824 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -6.83
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9