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

• ChemBase编号: 567111
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(CC1)cccc2)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CCc2c(C1)cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-24(13-18-22-19(23-26-18)15-8-10-21-11-9-15)20(25)17-7-6-14-4-2-3-5-16(14)12-17/h2-5,8-11,17H,6-7,12-13H2,1H3
• InChIKey: WPNHIMOVNZBYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1190362
• Log P: 3.119043
• 摩尔折射率: 109.2056 cm^3
• 极化性: 37.779873 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.118494

Provided by Chembridge

• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0