N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 407325
• 分子式: C24H23N5O3S
• 平均质量: 461.53612
• 单一同位素质量: 461.15216062
• SMILES: n1c(oc(c1CNC(=O)Cc1ncsc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1cscn1)CCc1cccnc1
• InChI: InChI=1S/C24H23N5O3S/c1-16-21(13-26-23(31)11-20-14-33-15-27-20)29-24(32-16)18-5-2-6-19(10-18)28-22(30)8-7-17-4-3-9-25-12-17/h2-6,9-10,12,14-15H,7-8,11,13H2,1H3,(H,26,31)(H,28,30)
• InChIKey: ZLTDAWOMIBXTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[3-(5-methyl-4-{[(1,3-thiazol-4-ylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.076835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2513697
• LogD (pH = 7.4): 2.3421595
• Log P: 2.343485
• 摩尔折射率: 136.001 cm^3
• 极化性: 47.881474 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -6.1
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 9