N-(4-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 407162
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)Nc2ccc(C(=O)N([C@@H]3[C@@H](O)COC3)CC)cc2)c(occ1)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H22N2O5/c1-3-21(16-10-25-11-17(16)22)19(24)13-4-6-14(7-5-13)20-18(23)15-8-9-26-12(15)2/h4-9,16-17,22H,3,10-11H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: NXDBYHWFMYHUEU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}carbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.198645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2706693
• LogD (pH = 7.4): 1.2706629
• Log P: 1.2706696
• 摩尔折射率: 97.5822 cm^3
• 极化性: 36.099545 Å^3
• 极化表面积: 92.01 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: 2
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5