N-[1-(2,5-dimethoxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 578318
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(C(=O)NC(c2c(ccc(c2)OC)OC)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1C(NC(=O)c1coc(c1)CN1CCOCC1)C)OC
• InChI: InChI=1S/C20H26N2O5/c1-14(18-11-16(24-2)4-5-19(18)25-3)21-20(23)15-10-17(27-13-15)12-22-6-8-26-9-7-22/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,21,23)
• InChIKey: VVEFOCXKLMYJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethoxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[1-(2,5-dimethoxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[1-(2,5-dimethoxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.937944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.325557
• LogD (pH = 7.4): 1.6502081
• Log P: 1.6564107
• 摩尔折射率: 101.999 cm^3
• 极化性: 39.06155 Å^3
• 极化表面积: 73.17 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7