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

• ChemBase编号: 390582
• 分子式: C26H24ClN3O5
• 平均质量: 493.93886
• 单一同位素质量: 493.14044856
• SMILES: n1c(oc(c1CNC(=O)C(Oc1cc(Cl)ccc1)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H24ClN3O5/c1-15-22(10-11-33-15)25(32)29-20-8-4-6-18(12-20)26-30-23(16(2)35-26)14-28-24(31)17(3)34-21-9-5-7-19(27)13-21/h4-13,17H,14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: VGVIAPUCONYICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(3-chlorophenoxy)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(3-chlorophenoxy)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-{3-[4-({[2-(3-chlorophenoxy)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.625243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.286955
• LogD (pH = 7.4): 4.286936
• Log P: 4.2869596
• 摩尔折射率: 142.8711 cm^3
• 极化性: 50.34087 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 3.87
• LOG S: -6.49
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8