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

• ChemBase编号: 615672
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H23N3O3/c1-12-5-4-6-17-18(8-13(2)22-20(12)17)21(25)23-19-11-26-10-15(19)9-16-7-14(3)24-27-16/h4-8,15,19H,9-11H2,1-3H3,(H,23,25)/t15-,19+/m1/s1
• InChIKey: VRGXZCHROGIMRP-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.31994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.064769
• LogD (pH = 7.4): 2.0688875
• Log P: 2.0689402
• 摩尔折射率: 102.3746 cm^3
• 极化性: 39.812744 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4