5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 770770
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C14H22N4O2/c1-4-5-8-12-15-16-13(20-12)14(19)18(3)10-11-7-6-9-17(11)2/h4-5,11H,6-10H2,1-3H3/b5-4+
• InChIKey: NXPWMQXFFQXPNC-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0311527
• LogD (pH = 7.4): -0.2639161
• Log P: 0.46524817
• 摩尔折射率: 79.9491 cm^3
• 极化性: 29.121284 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5