N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 432835
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(oc(n1)CN(C(=O)C1Cc2c(CC1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-24(14-19-22-23-20(26-19)16-8-3-2-4-9-16)21(25)18-12-11-15-7-5-6-10-17(15)13-18/h2-10,18H,11-14H2,1H3
• InChIKey: NPQCBERUWOEVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0925035
• LogD (pH = 7.4): 3.0925035
• Log P: 3.0925035
• 摩尔折射率: 111.3625 cm^3
• 极化性: 38.677654 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.93
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4