N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpentanamide

• ChemBase编号: 692591
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nnc(o1)C)CN(C(=O)CCCCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CCCCc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c1-13-17-18-15(21-13)12-19(2)16(20)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-12H2,1-2H3
• InChIKey: BCTMSMLGABYHOG-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]-5-phenylpentanamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpentanamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4872535
• LogD (pH = 7.4): 1.4872537
• Log P: 1.4872537
• 摩尔折射率: 82.0901 cm^3
• 极化性: 30.820679 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.03
• LOG S: -3.03
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7