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

• ChemBase编号: 563003
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: n1c(oc(c1CNC(=O)CCc1c(ncs1)C)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C25H31N5O3S/c1-16-22(34-15-27-16)9-10-23(31)26-13-21-17(2)33-25(29-21)18-6-4-8-20(12-18)28-24(32)19-7-5-11-30(3)14-19/h4,6,8,12,15,19H,5,7,9-11,13-14H2,1-3H3,(H,26,31)(H,28,32)
• InChIKey: ONJWXVXBPXOGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.614401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93581045
• LogD (pH = 7.4): 0.674068
• Log P: 2.2473102
• 摩尔折射率: 143.9099 cm^3
• 极化性: 50.947487 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.42
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8