N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 422402
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N(C(=O)C1CCOCC1)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCOCC1)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C17H20N2O3/c20-17(14-6-10-21-11-7-14)19(13-16-5-3-9-22-16)12-15-4-1-2-8-18-15/h1-5,8-9,14H,6-7,10-13H2
• InChIKey: YCNCDEWRYULYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• 别名: N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1933912
• LogD (pH = 7.4): 1.2108346
• Log P: 1.211062
• 摩尔折射率: 81.947 cm^3
• 极化性: 31.797405 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.59
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5