4-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 699653
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-21-14-5-3-2-4-13(14)20-18(21)15-7-6-12(25-15)10-22-8-9-24-16(11-22)17(19)23/h2-7,16H,8-11H2,1H3,(H2,19,23)
• InChIKey: XNQNXSZISDGQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017722236
• LogD (pH = 7.4): 1.0339153
• Log P: 1.0940914
• 摩尔折射率: 102.5045 cm^3
• 极化性: 37.293575 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4