4-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 511794
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CC(C(=O)NCCc3ncccc3)OCC2)c(occ1)C
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1ccoc1C)NCCc1ccccn1
• InChI: InChI=1S/C18H21N3O4/c1-13-15(6-10-24-13)18(23)21-9-11-25-16(12-21)17(22)20-8-5-14-4-2-3-7-19-14/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H,20,22)
• InChIKey: XLFAZMNBYOIBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]morpholine-2-carboxamide
• 别名: 4-(2-methyl-3-furoyl)-N-[2-(2-pyridinyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4149275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28050575
• LogD (pH = 7.4): 0.32391816
• Log P: 0.324503
• 摩尔折射率: 90.8491 cm^3
• 极化性: 34.613087 Å^3
• 极化表面积: 84.67 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: -0.22
• LOG S: -1.53
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5