8-chloro-2-(furan-2-yl)-N-[(3-methyloxetan-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 598699
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCC1(COC1)C)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NCC1(C)COC1
• InChI: InChI=1S/C19H17ClN2O3/c1-19(10-24-11-19)9-21-18(23)13-8-15(16-6-3-7-25-16)22-17-12(13)4-2-5-14(17)20/h2-8H,9-11H2,1H3,(H,21,23)
• InChIKey: RDNLQLYZMJWDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-(furan-2-yl)-N-[(3-methyloxetan-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-2-(furan-2-yl)-N-[(3-methyloxetan-3-yl)methyl]quinoline-4-carboxamide
• 别名: 8-chloro-2-(2-furyl)-N-[(3-methyl-3-oxetanyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1250489
• LogD (pH = 7.4): 3.125049
• Log P: 3.125049
• 摩尔折射率: 94.0959 cm^3
• 极化性: 38.661987 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.43
• LOG S: -3.88
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4