N-methyl-3-(propan-2-yl)-N-(quinolin-6-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 443687
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)N(Cc2cc3c(nccc3)cc2)C)ON=C(C1)C(C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)cccn2)C)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C18H21N3O2/c1-12(2)16-10-17(23-20-16)18(22)21(3)11-13-6-7-15-14(9-13)5-4-8-19-15/h4-9,12,17H,10-11H2,1-3H3
• InChIKey: CKQPOFBJTJNJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(propan-2-yl)-N-(quinolin-6-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-(quinolin-6-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-(quinolin-6-ylmethyl)-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.372338
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8417726
• LogD (pH = 7.4): 2.8874555
• Log P: 2.888061
• 摩尔折射率: 87.8199 cm^3
• 极化性: 35.41656 Å^3
• 极化表面积: 54.79 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: 0
• Log P: 2.47
• LOG S: -3.58
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 4