3-cyclopropyl-N-methyl-N-(quinolin-5-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 860320
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(cc(no1)C1CC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C1CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H17N3O2/c1-21(18(22)17-10-16(20-23-17)12-7-8-12)11-13-4-2-6-15-14(13)5-3-9-19-15/h2-6,9-10,12H,7-8,11H2,1H3
• InChIKey: QTZMJSMDRIAHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-(quinolin-5-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-methyl-N-(quinolin-5-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-(5-quinolinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.330995
• LogD (pH = 7.4): 2.348846
• Log P: 2.349079
• 摩尔折射率: 86.7739 cm^3
• 极化性: 33.752712 Å^3
• 极化表面积: 59.23 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: 0.79
• LOG S: -2.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4