N-methyl-5-({4-[1-(N-methylacetamido)ethyl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 439594
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(nc(on1)CN1CC=C(C(N(C(=O)C)C)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)C(N(C(=O)C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-10(19(4)11(2)21)12-5-7-20(8-6-12)9-13-17-14(18-23-13)15(22)16-3/h5,10H,6-9H2,1-4H3,(H,16,22)
• InChIKey: VSZAUKQZBNEZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[1-(N-methylacetamido)ethyl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({4-[1-(N-methylacetamido)ethyl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-{1-[acetyl(methyl)amino]ethyl}-3,6-dihydropyridin-1(2H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8154936
• LogD (pH = 7.4): -0.37302458
• Log P: -0.36310533
• 摩尔折射率: 87.7579 cm^3
• 极化性: 32.225094 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.0
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5