N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 615598
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)CCC(c1ccccc1)O
• InChI: InChI=1S/C20H26N2O4/c1-21(8-7-19(23)16-5-3-2-4-6-16)20(24)17-13-18(26-15-17)14-22-9-11-25-12-10-22/h2-6,13,15,19,23H,7-12,14H2,1H3
• InChIKey: ADDUNEBBYDLHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87831837
• LogD (pH = 7.4): 1.2022951
• Log P: 1.2084792
• 摩尔折射率: 100.3784 cm^3
• 极化性: 38.3088 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7