5-(cyclopropylmethyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 445980
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-14-11-18(10-12-6-7-12)9-8-15(14)19-17-16/h1-5,12H,6-11H2
• InChIKey: NNVFLYVOVIWKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylmethyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclopropylmethyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclopropylmethyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1939437
• LogD (pH = 7.4): 1.5144681
• Log P: 2.8240292
• 摩尔折射率: 76.0464 cm^3
• 极化性: 30.17362 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.12
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3