3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 355828
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H21N3O2/c1-13-16(14(2)24-21-13)9-10-19(23)22(3)12-15-6-4-8-18-17(15)7-5-11-20-18/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: QDBAOPASGXUDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2554379
• LogD (pH = 7.4): 2.2733433
• Log P: 2.273577
• 摩尔折射率: 93.2993 cm^3
• 极化性: 36.45736 Å^3
• 极化表面积: 59.23 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: 1.9
• LOG S: -3.18
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5