5-[2-(morpholin-4-ylmethyl)phenyl]-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 674112
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1CN1CCOCC1)Nc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-21(23-17-5-3-9-22-14-17)20-8-7-19(27-20)18-6-2-1-4-16(18)15-24-10-12-26-13-11-24/h1-9,14H,10-13,15H2,(H,23,25)
• InChIKey: TUOZYLMPONDSCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.303785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82267565
• LogD (pH = 7.4): 2.093676
• Log P: 2.1978276
• 摩尔折射率: 104.4564 cm^3
• 极化性: 40.561436 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5