N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 544675
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c2NCCCc2ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C19H23N3O3/c1-12-8-15(25-22-12)9-14-10-24-11-17(14)21-19(23)16-6-2-4-13-5-3-7-20-18(13)16/h2,4,6,8,14,17,20H,3,5,7,9-11H2,1H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: UWOCMCLRPKXDAC-PBHICJAKSA-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]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.473976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8722467
• LogD (pH = 7.4): 1.8737105
• Log P: 1.8737292
• 摩尔折射率: 96.925 cm^3
• 极化性: 35.554176 Å^3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.62
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 4