4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 621551
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)Cc1nc(no1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)N(Cc1onc(n1)C1CC1)C(=O)CO2
• InChI: InChI=1S/C15H15N3O3/c1-9-2-5-12-11(6-9)18(14(19)8-20-12)7-13-16-15(17-21-13)10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3
• InChIKey: NMPFPHUQVHICGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-2H-1,4-benzoxazin-3-one
• 别名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1035464
• LogD (pH = 7.4): 2.1035464
• Log P: 2.1035464
• 摩尔折射率: 75.5615 cm^3
• 极化性: 28.239082 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.47
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3