3-methyl-N-[3-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]butanamide

• ChemBase编号: 335730
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: n1c(oc(c1CNC(=O)CCc1c(ncs1)C)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCc1scnc1C)C
• InChI: InChI=1S/C23H28N4O3S/c1-14(2)10-22(29)26-18-7-5-6-17(11-18)23-27-19(16(4)30-23)12-24-21(28)9-8-20-15(3)25-13-31-20/h5-7,11,13-14H,8-10,12H2,1-4H3,(H,24,28)(H,26,29)
• InChIKey: RAKSBTFWZSQRMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0365627
• LogD (pH = 7.4): 3.0368962
• Log P: 3.0369005
• 摩尔折射率: 132.1141 cm^3
• 极化性: 46.466137 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -6.35
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8