4-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-(3-methylphenyl)morpholine-2-carboxamide

• ChemBase编号: 726905
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)CC(C(=O)Nc2cc(ccc2)C)OCC1
• Canonical SMILES: Cc1cccc(c1)NC(=O)C1OCCN(C1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H22N2O4/c1-14-3-2-4-17(11-14)22-20(24)19-13-23(8-10-27-19)21(25)16-5-6-18-15(12-16)7-9-26-18/h2-6,11-12,19H,7-10,13H2,1H3,(H,22,24)
• InChIKey: VYESEZHBOQSLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-(3-methylphenyl)morpholine-2-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-(3-methylphenyl)morpholine-2-carboxamide
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-N-(3-methylphenyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8180275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5726178
• LogD (pH = 7.4): 2.5726163
• Log P: 2.572618
• 摩尔折射率: 102.9255 cm^3
• 极化性: 38.453487 Å^3
• 极化表面积: 67.87 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: 1.96
• LOG S: -3.54
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3