4-(1-benzofuran-2-ylmethyl)-N-(cyclohexylmethyl)morpholine-2-carboxamide

• ChemBase编号: 573356
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc2c(c1)cccc2)CN1CC(C(=O)NCC2CCCCC2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)Cc1cc2c(o1)cccc2)NCC1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c24-21(22-13-16-6-2-1-3-7-16)20-15-23(10-11-25-20)14-18-12-17-8-4-5-9-19(17)26-18/h4-5,8-9,12,16,20H,1-3,6-7,10-11,13-15H2,(H,22,24)
• InChIKey: JVJCLJDBPTXODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-2-ylmethyl)-N-(cyclohexylmethyl)morpholine-2-carboxamide
• IUPAC传统名: 4-(1-benzofuran-2-ylmethyl)-N-(cyclohexylmethyl)morpholine-2-carboxamide
• 别名: 4-(1-benzofuran-2-ylmethyl)-N-(cyclohexylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.110506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6274703
• LogD (pH = 7.4): 2.8877726
• Log P: 2.996223
• 摩尔折射率: 100.6876 cm^3
• 极化性: 40.615234 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5