1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 668207
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: n1c(c(CN2CCC(=O)NCC2C)cc2c1cc1c(c2)OCO1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H22FN3O3/c1-14-11-25-22(28)6-7-27(14)12-17-8-16-9-20-21(30-13-29-20)10-19(16)26-23(17)15-2-4-18(24)5-3-15/h2-5,8-10,14H,6-7,11-13H2,1H3,(H,25,28)
• InChIKey: IJLFLFGUNPEJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.088241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27294528
• LogD (pH = 7.4): 1.9977523
• Log P: 3.248088
• 摩尔折射率: 109.2222 cm^3
• 极化性: 44.88944 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.23
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3