N-(2,4-dimethylphenyl)-4-{furo[3,2-c]pyridin-4-yl}morpholine-2-carboxamide

• ChemBase编号: 617540
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c2c(occ2)ccn1)N1CC(C(=O)Nc2c(cc(cc2)C)C)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)c1nccc2c1cco2)Nc1ccc(cc1C)C
• InChI: InChI=1S/C20H21N3O3/c1-13-3-4-16(14(2)11-13)22-20(24)18-12-23(8-10-26-18)19-15-6-9-25-17(15)5-7-21-19/h3-7,9,11,18H,8,10,12H2,1-2H3,(H,22,24)
• InChIKey: RZMNQARYJMRUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-4-{furo[3,2-c]pyridin-4-yl}morpholine-2-carboxamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-4-{furo[3,2-c]pyridin-4-yl}morpholine-2-carboxamide
• 别名: N-(2,4-dimethylphenyl)-4-furo[3,2-c]pyridin-4-yl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.177807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3257725
• LogD (pH = 7.4): 3.5460231
• Log P: 3.549782
• 摩尔折射率: 100.7484 cm^3
• 极化性: 38.4403 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.03
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3