5-chloro-N-ethyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 671751
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: C(=O)(N(CC1CCOCC1)CC)c1ncc(cc1)Cl
• Canonical SMILES: CCN(C(=O)c1ccc(cn1)Cl)CC1CCOCC1
• InChI: InChI=1S/C14H19ClN2O2/c1-2-17(10-11-5-7-19-8-6-11)14(18)13-4-3-12(15)9-16-13/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: VSQXAKUYHCFJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
• 别名: 5-chloro-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8220555
• LogD (pH = 7.4): 1.8220556
• Log P: 1.8220556
• 摩尔折射率: 75.2478 cm^3
• 极化性: 28.882141 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4