N-[2-(2-methoxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 643763
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H24N2O4/c1-23-18-5-3-2-4-15(18)6-7-20-19(22)16-12-17(25-14-16)13-21-8-10-24-11-9-21/h2-5,12,14H,6-11,13H2,1H3,(H,20,22)
• InChIKey: HFQSBGUQEGLNRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.920218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.355012
• LogD (pH = 7.4): 1.6799575
• Log P: 1.6861682
• 摩尔折射率: 95.872 cm^3
• 极化性: 36.530273 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: 1.11
• LOG S: -2.66
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7