6-cyano-N-ethyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 344919
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: C(=O)(c1cnc(C#N)cc1)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)C#N)CC1CCCO1
• InChI: InChI=1S/C14H17N3O2/c1-2-17(10-13-4-3-7-19-13)14(18)11-5-6-12(8-15)16-9-11/h5-6,9,13H,2-4,7,10H2,1H3
• InChIKey: NUDJGUMCZMJRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-ethyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-ethyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-cyano-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0709089
• LogD (pH = 7.4): 1.0709093
• Log P: 1.0709093
• 摩尔折射率: 71.1258 cm^3
• 极化性: 26.974527 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.5
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4