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

• ChemBase编号: 697145
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1CCC)CN(C(=O)C1Cc2c(CC1)cccc2)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1CCc2c(C1)cccc2)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-7-18-20-17(21-24-18)13-22(4-2)19(23)16-11-10-14-8-5-6-9-15(14)12-16/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
• InChIKey: SAUWBIIXNLAQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-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): 3.9284637
• LogD (pH = 7.4): 3.928464
• Log P: 3.928464
• 摩尔折射率: 94.5523 cm^3
• 极化性: 35.68482 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6