1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 472500
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CCC(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O/c1-15-2-7-20-17(12-15)13-18(14-26-10-8-21(27)24-9-11-26)22(25-20)16-3-5-19(23)6-4-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)
• InChIKey: GUKFYELDQMYKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.371863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78911674
• LogD (pH = 7.4): 2.5267918
• Log P: 3.721701
• 摩尔折射率: 104.0777 cm^3
• 极化性: 42.392212 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.18
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3