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

• ChemBase编号: 422874
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)(C)C)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CC(C)(C)C)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C22H29N3O4/c1-14-17(13-23-19(26)12-22(2,3)4)25-21(29-14)15-8-5-6-9-16(15)24-20(27)18-10-7-11-28-18/h5-6,8-9,18H,7,10-13H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: LCVYCHAEDXMTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3,3-dimethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-{4-[(3,3-dimethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide
• 别名: N-[2-(4-{[(3,3-dimethylbutanoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.745525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5790656
• LogD (pH = 7.4): 2.5790503
• Log P: 2.579069
• 摩尔折射率: 121.268 cm^3
• 极化性: 42.825073 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -5.17
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7