5-(2-chlorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]furan-2-carboxamide

• ChemBase编号: 425111
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: c1(oc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-12-8-14(27-23-12)9-13-10-25-11-17(13)22-20(24)19-7-6-18(26-19)15-4-2-3-5-16(15)21/h2-8,13,17H,9-11H2,1H3,(H,22,24)/t13-,17+/m1/s1
• InChIKey: ZJKXWSUGUKKARR-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.545901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4980063
• LogD (pH = 7.4): 2.4980116
• Log P: 2.4980118
• 摩尔折射率: 101.03 cm^3
• 极化性: 39.402092 Å^3
• 极化表面积: 77.5 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: 1
• Log P: 2.71
• LOG S: -4.33
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5