1-methyl-3-{1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 456216
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@H]2OCCC2)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: O=c1c(cc2c(n1C)cccc2)c1n(cnc1c1ccccc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C24H23N3O2/c1-26-21-12-6-5-10-18(21)14-20(24(26)28)23-22(17-8-3-2-4-9-17)25-16-27(23)15-19-11-7-13-29-19/h2-6,8-10,12,14,16,19H,7,11,13,15H2,1H3/t19-/m0/s1
• InChIKey: LCGPSTMHGQEUFK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{3-[(2S)-oxolan-2-ylmethyl]-5-phenylimidazol-4-yl}quinolin-2-one
• 别名: 1-methyl-3-{4-phenyl-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-5-yl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6052482
• LogD (pH = 7.4): 3.6061566
• Log P: 3.606168
• 摩尔折射率: 113.5951 cm^3
• 极化性: 44.540382 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.44
• 极化表面积: 49.05 Å^2
• 可自由旋转的化学键: 4