5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dihydrophenanthridin-6-one

• ChemBase编号: 592583
• 分子式: C17H13N3O2
• 平均质量: 291.30402
• 单一同位素质量: 291.10077667
• SMILES: n1(c(=O)c2c(c3c1cccc3)cccc2)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1c(=O)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H13N3O2/c1-11-18-19-16(22-11)10-20-15-9-5-4-7-13(15)12-6-2-3-8-14(12)17(20)21/h2-9H,10H2,1H3
• InChIKey: HIVMOIXIDYRYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5053202
• LogD (pH = 7.4): 1.5053203
• Log P: 1.5053203
• 摩尔折射率: 83.0915 cm^3
• 极化性: 31.86389 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.36
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2