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

• ChemBase编号: 669967
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)NCc2c(nccc2)OCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-2-24-18-14(4-3-5-19-18)11-20-17(22)15-10-16(25-13-15)12-21-6-8-23-9-7-21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,22)
• InChIKey: AWSBXXBLGIXICB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79951704
• LogD (pH = 7.4): 1.1248866
• Log P: 1.1311
• 摩尔折射率: 94.0222 cm^3
• 极化性: 35.656628 Å^3
• 极化表面积: 76.83 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: 0.91
• LOG S: -2.5
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7