N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]oxolane-2-carboxamide

• ChemBase编号: 438003
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)C1OCCC1
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)C1CCCO1
• InChI: InChI=1S/C16H24N2O4/c19-16(15-4-2-10-22-15)18(13-14-3-1-9-21-14)6-5-17-7-11-20-12-8-17/h1,3,9,15H,2,4-8,10-13H2
• InChIKey: KQKGQMYMCYIOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]oxolane-2-carboxamide
• 别名: N-(2-furylmethyl)-N-[2-(4-morpholinyl)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.877752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0040932163
• LogD (pH = 7.4): 0.43573657
• Log P: 0.44555986
• 摩尔折射率: 82.0961 cm^3
• 极化性: 31.989193 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: 1.24
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6