N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 787380
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N5O3/c1-15-24-25-20(30-15)14-26(2)21(28)12-19-22(29)23-9-10-27(19)13-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,23,29)
• InChIKey: MAXPBNDKUWYPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.65918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0362633
• LogD (pH = 7.4): 0.032680083
• Log P: 0.09681703
• 摩尔折射率: 113.3362 cm^3
• 极化性: 44.07727 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.02
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6