5-(morpholin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]furan-3-carboxamide

• ChemBase编号: 523023
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCOc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H28N2O4/c1-15-10-16(2)20(17(3)11-15)26-7-4-22-21(24)18-12-19(27-14-18)13-23-5-8-25-9-6-23/h10-12,14H,4-9,13H2,1-3H3,(H,22,24)
• InChIKey: AWDOTEQMYBKHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]furan-3-carboxamide
• 别名: N-[2-(mesityloxy)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.892802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6839292
• LogD (pH = 7.4): 3.00881
• Log P: 3.015019
• 摩尔折射率: 105.717 cm^3
• 极化性: 39.9818 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7