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

• ChemBase编号: 317829
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)NCC2Oc3c(OC2)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N2O5/c22-19(14-9-15(24-12-14)11-21-5-7-23-8-6-21)20-10-16-13-25-17-3-1-2-4-18(17)26-16/h1-4,9,12,16H,5-8,10-11,13H2,(H,20,22)
• InChIKey: UNOFDPFVLQSJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87424827
• LogD (pH = 7.4): 1.1991171
• Log P: 1.2053256
• 摩尔折射率: 94.7578 cm^3
• 极化性: 36.515858 Å^3
• 极化表面积: 73.17 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 5