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

• ChemBase编号: 665442
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H29N3O4/c1-14-5-7-24(8-6-14)11-17-3-4-20(27-17)21(25)22-19-13-26-12-16(19)10-18-9-15(2)23-28-18/h3-4,9,14,16,19H,5-8,10-13H2,1-2H3,(H,22,25)/t16-,19+/m1/s1
• InChIKey: KAVFYTBMOAEXMJ-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1022648
• LogD (pH = 7.4): 0.65687287
• Log P: 1.3255237
• 摩尔折射率: 106.3223 cm^3
• 极化性: 40.268543 Å^3
• 极化表面积: 80.74 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.18
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 6