N-{5-[2-(morpholin-4-ylmethyl)phenyl]quinolin-8-yl}acetamide

• ChemBase编号: 570800
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2c(c(NC(=O)C)cc1)nccc2)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(c2c1nccc2)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C22H23N3O2/c1-16(26)24-21-9-8-19(20-7-4-10-23-22(20)21)18-6-3-2-5-17(18)15-25-11-13-27-14-12-25/h2-10H,11-15H2,1H3,(H,24,26)
• InChIKey: ZXVQBZKYWQTYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(morpholin-4-ylmethyl)phenyl]quinolin-8-yl}acetamide
• IUPAC传统名: N-{5-[2-(morpholin-4-ylmethyl)phenyl]quinolin-8-yl}acetamide
• 别名: N-{5-[2-(morpholin-4-ylmethyl)phenyl]quinolin-8-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.487534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.657256
• LogD (pH = 7.4): 2.330827
• Log P: 2.7387326
• 摩尔折射率: 107.5957 cm^3
• 极化性: 43.54985 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4