N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]butanediamide

• ChemBase编号: 455003
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: CN(C(=O)CCC(=O)NC1CCCC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-23(20(25)12-11-19(24)21-16-9-5-6-10-16)14-17-13-18(26-22-17)15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,21,24)
• InChIKey: OAEAZPXXEBWJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.37102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7510781
• LogD (pH = 7.4): 1.7510787
• Log P: 1.7510787
• 摩尔折射率: 98.8308 cm^3
• 极化性: 39.205853 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7