N-methyl-3-(1,2-oxazolidin-2-yl)-N-(quinolin-4-ylmethyl)propanamide

• ChemBase编号: 574297
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)CCN1OCCC1
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)CCN1CCCO1
• InChI: InChI=1S/C17H21N3O2/c1-19(17(21)8-11-20-10-4-12-22-20)13-14-7-9-18-16-6-3-2-5-15(14)16/h2-3,5-7,9H,4,8,10-13H2,1H3
• InChIKey: ZGDXBDDWGKDEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1,2-oxazolidin-2-yl)-N-(quinolin-4-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(1,2-oxazolidin-2-yl)-N-(quinolin-4-ylmethyl)propanamide
• 别名: 3-isoxazolidin-2-yl-N-methyl-N-(quinolin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89739895
• LogD (pH = 7.4): 0.92878616
• Log P: 0.9292026
• 摩尔折射率: 84.7702 cm^3
• 极化性: 34.379128 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5