N-ethyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 649368
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N(CC2OCCC2)CC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)c1coc(c1)CN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C17H26N2O4/c1-2-19(12-15-4-3-7-22-15)17(20)14-10-16(23-13-14)11-18-5-8-21-9-6-18/h10,13,15H,2-9,11-12H2,1H3
• InChIKey: HGBBWIKTAXPVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4998377
• LogD (pH = 7.4): 0.8236
• Log P: 0.8297782
• 摩尔折射率: 87.9412 cm^3
• 极化性: 33.614986 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: -0.27
• LOG S: -2.63
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6