N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 574438
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: c1(C(=O)N(CC2(CO)CCOCC2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H28N2O5/c1-19(13-18(14-21)2-6-23-7-3-18)17(22)15-10-16(25-12-15)11-20-4-8-24-9-5-20/h10,12,21H,2-9,11,13-14H2,1H3
• InChIKey: FQWNGOAENMZRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7567449
• LogD (pH = 7.4): -0.43278584
• Log P: -0.42660227
• 摩尔折射率: 94.4042 cm^3
• 极化性: 36.103275 Å^3
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.06
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 6