4-[(diethylamino)methyl]-5-ethyl-N-(oxan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 852593
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(cc(oc1CC)C(=O)NCC1OCCCC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCC1CCCCO1)CC
• InChI: InChI=1S/C18H30N2O3/c1-4-16-14(13-20(5-2)6-3)11-17(23-16)18(21)19-12-15-9-7-8-10-22-15/h11,15H,4-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: KHRDAEXHBPENIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-(oxan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-(oxan-2-ylmethyl)furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.218536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29029128
• LogD (pH = 7.4): 1.4838436
• Log P: 2.348063
• 摩尔折射率: 92.9933 cm^3
• 极化性: 35.386444 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.09
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8