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

• ChemBase编号: 610513
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)NC(c2nc3c([nH]2)cccc3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4O3/c1-13(18-21-16-4-2-3-5-17(16)22-18)20-19(24)14-10-15(26-12-14)11-23-6-8-25-9-7-23/h2-5,10,12-13H,6-9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DDUQKUSXBIKMIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.401071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0430555
• LogD (pH = 7.4): 1.475546
• Log P: 1.4833671
• 摩尔折射率: 97.3852 cm^3
• 极化性: 38.31357 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5