N-[(2-ethoxypyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 448356
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(cc(oc1CC)C(=O)NCc1c(nccc1)OCC)CN1CCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-3-17-16(14-23-10-5-6-11-23)12-18(26-17)19(24)22-13-15-8-7-9-21-20(15)25-4-2/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: LQTKAPFOOFVWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.106593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10593861
• LogD (pH = 7.4): 1.6677325
• Log P: 2.4774816
• 摩尔折射率: 102.1624 cm^3
• 极化性: 38.543842 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.63
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8