N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 459530
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: O=C(N(CC1CC1)CCC1=CCCCC1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C21H27N3O3/c25-19(14-24-20(26)15-27-18-7-4-11-22-21(18)24)23(13-17-8-9-17)12-10-16-5-2-1-3-6-16/h4-5,7,11,17H,1-3,6,8-10,12-15H2
• InChIKey: ZPHMRDLGHOASHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.218376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9694928
• LogD (pH = 7.4): 1.9697506
• Log P: 1.969754
• 摩尔折射率: 103.0128 cm^3
• 极化性: 39.56329 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7