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

• ChemBase编号: 360785
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)C1CC1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1noc(c1)C1CC1)CCc1cccnc1
• InChI: InChI=1S/C26H25N5O4/c1-16-22(15-28-25(33)21-13-23(35-31-21)18-8-9-18)30-26(34-16)19-5-2-6-20(12-19)29-24(32)10-7-17-4-3-11-27-14-17/h2-6,11-14,18H,7-10,15H2,1H3,(H,28,33)(H,29,32)
• InChIKey: UHYLEXBKCYJKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.15955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6004868
• LogD (pH = 7.4): 2.691074
• Log P: 2.6924028
• 摩尔折射率: 140.5263 cm^3
• 极化性: 48.76861 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -7.44
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 9