N-cyclopropyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 786867
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N(C(=O)c1ncccc1)(C1CC1)Cc1cc(OCC2OCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1CCCO1)c1ccccn1
• InChI: InChI=1S/C21H24N2O3/c24-21(20-8-1-2-11-22-20)23(17-9-10-17)14-16-5-3-6-18(13-16)26-15-19-7-4-12-25-19/h1-3,5-6,8,11,13,17,19H,4,7,9-10,12,14-15H2
• InChIKey: MALMDFTYFQKMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-2-furanylmethoxy)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8903565
• LogD (pH = 7.4): 2.8903713
• Log P: 2.8903716
• 摩尔折射率: 98.9426 cm^3
• 极化性: 38.34404 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.73
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7