5-[(dimethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 461408
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C14H19N5O2/c1-18(2)10-12-16-17-13(21-12)14(20)19(3)9-7-11-6-4-5-8-15-11/h4-6,8H,7,9-10H2,1-3H3
• InChIKey: WTDOATGPBJQWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3141284
• LogD (pH = 7.4): -0.5544687
• Log P: -0.5299286
• 摩尔折射率: 79.8352 cm^3
• 极化性: 29.589043 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.2
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6