3-[2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 499436
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12c(nnc1CCCCC2)C1CCN(CCn2c(=O)oc3c2cccc3)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCC(CC1)c1nnc3n1CCCCC3)cccc2
• InChI: InChI=1S/C21H27N5O2/c27-21-25(17-6-3-4-7-18(17)28-21)15-14-24-12-9-16(10-13-24)20-23-22-19-8-2-1-5-11-26(19)20/h3-4,6-7,16H,1-2,5,8-15H2
• InChIKey: YTFZAOWRBBRQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
• 别名: 3-{2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl}-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): -0.56893176
• LogD (pH = 7.4): 1.2041403
• Log P: 1.9910635
• 摩尔折射率: 108.2418 cm^3
• 极化性: 40.775925 Å^3
• 极化表面积: 63.49 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: 2.52
• LOG S: -3.12
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4