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

• ChemBase编号: 718812
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: n1c(oc(c1CNC(=O)CCc1c(onc1C)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(CCc1c(C)onc1C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C25H26N4O5/c1-14-20(16(3)34-29-14)8-9-23(30)26-13-22-17(4)33-25(28-22)18-6-5-7-19(12-18)27-24(31)21-10-11-32-15(21)2/h5-7,10-12H,8-9,13H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: JFLYHXFHPMWYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.812168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5715742
• LogD (pH = 7.4): 2.571616
• Log P: 2.5716326
• 摩尔折射率: 138.1164 cm^3
• 极化性: 47.312134 Å^3
• 极化表面积: 123.4 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: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -6.25
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 8