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

• ChemBase编号: 493501
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1c(c(CN2CCC(=O)NCC2C)cc2c1ccc(c2)C)c1ccc(cc1)F
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H24FN3O/c1-15-3-8-21-18(11-15)12-19(14-27-10-9-22(28)25-13-16(27)2)23(26-21)17-4-6-20(24)7-5-17/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,25,28)
• InChIKey: SPWZQAWGGYJUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.039321
• LogD (pH = 7.4): 2.7083795
• Log P: 4.1382756
• 摩尔折射率: 108.4965 cm^3
• 极化性: 44.238388 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: 2.67
• LOG S: -4.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3