N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 345197
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)CCN1OCCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(18(23)9-12-22-11-3-4-13-25-22)14-15-7-8-17(24-2)19-16(15)6-5-10-20-19/h5-8,10H,3-4,9,11-14H2,1-2H3
• InChIKey: FFVRGGCOLKZFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2876818
• LogD (pH = 7.4): 1.2888788
• Log P: 1.288894
• 摩尔折射率: 95.878 cm^3
• 极化性: 38.734035 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6