2,5-dimethyl-N-(3-{5-methyl-4-[(2-methylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-3-carboxamide

• ChemBase编号: 327482
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)C(CC)C)ccc2)c(oc(c1)C)C
• Canonical SMILES: CCC(C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C23H27N3O4/c1-6-13(2)21(27)24-12-20-16(5)30-23(26-20)17-8-7-9-18(11-17)25-22(28)19-10-14(3)29-15(19)4/h7-11,13H,6,12H2,1-5H3,(H,24,27)(H,25,28)
• InChIKey: JHJZFOYFHKSTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(3-{5-methyl-4-[(2-methylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(3-{5-methyl-4-[(2-methylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[3-(5-methyl-4-{[(2-methylbutanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 11.998508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4848948
• LogD (pH = 7.4): 3.484889
• Log P: 3.4848995
• 摩尔折射率: 126.5624 cm^3
• 极化性: 43.621494 Å^3
• 极化表面积: 97.37 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: 2.82
• LOG S: -6.07
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 6