N1,N1-dimethyl-N4-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 773362
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: n1c(oc(c1CNC(=O)C1CCN(C(=O)N(C)C)CC1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C1CCN(CC1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C25H35N5O4/c1-16(2)13-22(31)27-20-8-6-7-19(14-20)24-28-21(17(3)34-24)15-26-23(32)18-9-11-30(12-10-18)25(33)29(4)5/h6-8,14,16,18H,9-13,15H2,1-5H3,(H,26,32)(H,27,31)
• InChIKey: PCKQMEATCJJHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.556745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6627117
• LogD (pH = 7.4): 1.6627162
• Log P: 1.6627164
• 摩尔折射率: 141.5208 cm^3
• 极化性: 50.009457 Å^3
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -6.07
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 6