2-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase编号: 830622
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-20(18-23-22-17-10-2-1-5-12-25(17)18)24-11-6-7-14(13-24)19-21-15-8-3-4-9-16(15)27-19/h3-4,8-9,14H,1-2,5-7,10-13H2
• InChIKey: FDGJXYFIGMZNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.927966
• LogD (pH = 7.4): 1.9280356
• Log P: 1.9280365
• 摩尔折射率: 101.7607 cm^3
• 极化性: 39.00422 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.53
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2