1-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 743474
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(=O)NCC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2cccc(c2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H22ClN3O/c1-15-4-2-5-16-12-18(14-26-10-8-20(27)24-9-11-26)22(25-21(15)16)17-6-3-7-19(23)13-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)
• InChIKey: ZFCCXVSRUQTYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(3-chlorophenyl)-8-methyl-3-quinolinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.8565035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2157345
• LogD (pH = 7.4): 2.9426997
• Log P: 4.1830435
• 摩尔折射率: 108.6661 cm^3
• 极化性: 44.627193 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: 2.81
• LOG S: -4.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3