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

• ChemBase编号: 499060
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(n2c(nn1)CCCCC2)Cn1nnc(c1)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1nnc3n1CCCCC3)cccc2
• InChI: InChI=1S/C18H19N7O2/c26-18-25(14-6-3-4-7-15(14)27-18)11-13-10-23(22-19-13)12-17-21-20-16-8-2-1-5-9-24(16)17/h3-4,6-7,10H,1-2,5,8-9,11-12H2
• InChIKey: HVGYEUUNPCNCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2-one
• 别名: 3-{[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2292889
• LogD (pH = 7.4): 1.2302091
• Log P: 1.2302209
• 摩尔折射率: 109.2762 cm^3
• 极化性: 36.350918 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.66
• 极化表面积: 96.56 Å^2
• 可自由旋转的化学键: 4