N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 353591
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H24N2O3/c1-4-13-6-7-16-14(9-13)15(8-12(3)20-16)19(22)21-17-10-23-11-18(17)24-5-2/h6-9,17-18H,4-5,10-11H2,1-3H3,(H,21,22)/t17-,18-/m0/s1
• InChIKey: XDGPPAHFDHJDHD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.226044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5001276
• LogD (pH = 7.4): 2.5053759
• Log P: 2.505443
• 摩尔折射率: 92.3951 cm^3
• 极化性: 36.84993 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5