3-{[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 330267
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2onc3c2cccc3)nn(c1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-3-24-16(20-22(2)19(24)26)12-13-8-10-23(11-9-13)18(25)17-14-6-4-5-7-15(14)21-27-17/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: BUIITASVYYXVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,1-benzisoxazol-3-ylcarbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6604713
• LogD (pH = 7.4): 1.6604713
• Log P: 1.6604713
• 摩尔折射率: 100.3484 cm^3
• 极化性: 38.571335 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4