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

• ChemBase编号: 653785
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCOc1c(Cl)cccc1C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-14-3-2-4-17(20)18(14)25-8-5-21-19(23)15-11-16(26-13-15)12-22-6-9-24-10-7-22/h2-4,11,13H,5-10,12H2,1H3,(H,21,23)
• InChIKey: GZCXLNYWOORIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-(morpholin-4-ylmethyl)-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): 2.261131
• LogD (pH = 7.4): 2.586012
• Log P: 2.5922208
• 摩尔折射率: 100.4394 cm^3
• 极化性: 38.378544 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: 2.1
• LOG S: -3.75
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7