N-[3-(4-{[3-(1H-1,3-benzodiazol-2-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide

• ChemBase编号: 332212
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: n1c(oc(c1CNC(=O)CCc1nc2c([nH]1)cccc2)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O3/c1-16(2)13-25(33)28-19-8-6-7-18(14-19)26-31-22(17(3)34-26)15-27-24(32)12-11-23-29-20-9-4-5-10-21(20)30-23/h4-10,14,16H,11-13,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)
• InChIKey: MNKDUFXOXNBQRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81696
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0324667
• LogD (pH = 7.4): 3.262165
• Log P: 3.266167
• 摩尔折射率: 140.712 cm^3
• 极化性: 51.234486 Å^3
• 极化表面积: 112.91 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: 3
• Log P: 2.88
• LOG S: -6.8
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8