5-(2-chlorophenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methylfuran-3-carboxamide

• ChemBase编号: 350463
• 分子式: C18H20ClNO4
• 平均质量: 349.8087
• 单一同位素质量: 349.10808581
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClNO4/c1-3-23-17-10-22-9-15(17)20-18(21)13-8-16(24-11(13)2)12-6-4-5-7-14(12)19/h4-8,15,17H,3,9-10H2,1-2H3,(H,20,21)/t15-,17-/m0/s1
• InChIKey: PSMICMPAURMRQN-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methylfuran-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.773379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7695062
• LogD (pH = 7.4): 2.7695062
• Log P: 2.7695062
• 摩尔折射率: 91.7217 cm^3
• 极化性: 36.344196 Å^3
• 极化表面积: 60.7 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: 3.6
• LOG S: -4.83
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5