5-methyl-3-{2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 322188
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nc(nc1CCn1c(=O)oc2c1cc(cc2)C)C(C)C)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)n(CCc1nc(nn1c1ccccn1)C(C)C)c(=O)o2
• InChI: InChI=1S/C20H21N5O2/c1-13(2)19-22-18(25(23-19)17-6-4-5-10-21-17)9-11-24-15-12-14(3)7-8-16(15)27-20(24)26/h4-8,10,12-13H,9,11H2,1-3H3
• InChIKey: RGIXTZNSWZCZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,3-benzoxazol-2-one
• 别名: 3-[2-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0924935
• LogD (pH = 7.4): 4.092539
• Log P: 4.0925393
• 摩尔折射率: 102.5785 cm^3
• 极化性: 38.427452 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5