N-{3-[4-({[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 691169
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: n1c(oc(c1CNC(=O)c1cc(C#CC(O)(C)C)ccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cccc(c1)C#CC(O)(C)C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C29H27N3O5/c1-18-24(12-14-36-18)27(34)31-23-10-6-9-22(16-23)28-32-25(19(2)37-28)17-30-26(33)21-8-5-7-20(15-21)11-13-29(3,4)35/h5-10,12,14-16,35H,17H2,1-4H3,(H,30,33)(H,31,34)
• InChIKey: XYUNAOAHAKIPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{3-[4-({[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methylfuran-3-carboxamide
• 别名: N-{3-[4-({[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.806527
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.855063
• LogD (pH = 7.4): 3.8550515
• Log P: 3.8550677
• 摩尔折射率: 149.7856 cm^3
• 极化性: 52.58564 Å^3
• 极化表面积: 117.6 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: 3
• Log P: 2.35
• LOG S: -8.45
• 极化表面积: 117.6 Å^2
• 可自由旋转的化学键: 8