4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxamide

• ChemBase编号: 416949
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: c1(C(=O)N2CC(C(=O)N)OCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCOC(C1)C(=O)N
• InChI: InChI=1S/C16H18N2O5/c1-9-11-4-3-10(21-2)7-12(11)23-14(9)16(20)18-5-6-22-13(8-18)15(17)19/h3-4,7,13H,5-6,8H2,1-2H3,(H2,17,19)
• InChIKey: YSBKUVPJDCLSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxamide
• IUPAC传统名: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxamide
• 别名: 4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.044904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3706094
• LogD (pH = 7.4): 0.37060943
• Log P: 0.37060943
• 摩尔折射率: 81.8794 cm^3
• 极化性: 32.249218 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.01
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3