N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 728598
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O4/c23-20(17-10-18(25-14-17)12-22-5-7-24-8-6-22)21-11-15-9-16-3-1-2-4-19(16)26-13-15/h1-4,10,14-15H,5-9,11-13H2,(H,21,23)
• InChIKey: PAWIPEGCLXOQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.919638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2880099
• LogD (pH = 7.4): 1.6129543
• Log P: 1.6191648
• 摩尔折射率: 98.5132 cm^3
• 极化性: 37.645317 Å^3
• 极化表面积: 63.94 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: 1.53
• LOG S: -3.1
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5