4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 562555
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C21H22N4O4/c1-12-8-17(28-24-12)9-16-10-27-11-18(16)22-20(26)14-4-2-13(3-5-14)19-23-21(29-25-19)15-6-7-15/h2-5,8,15-16,18H,6-7,9-11H2,1H3,(H,22,26)/t16-,18+/m1/s1
• InChIKey: HAAIIDBTVTVDDU-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.35972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3791368
• LogD (pH = 7.4): 2.3791423
• Log P: 2.3791423
• 摩尔折射率: 116.6877 cm^3
• 极化性: 39.830097 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.71
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6