N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 773978
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)C1COCC1
• Canonical SMILES: COCCN(C(=O)C1COCC1)Cc1ccncc1
• InChI: InChI=1S/C14H20N2O3/c1-18-9-7-16(10-12-2-5-15-6-3-12)14(17)13-4-8-19-11-13/h2-3,5-6,13H,4,7-11H2,1H3
• InChIKey: MIPYLNVLMNWWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10036987
• LogD (pH = 7.4): 0.0076139714
• Log P: 0.009233574
• 摩尔折射率: 71.7542 cm^3
• 极化性: 27.880587 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -0.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6