N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 605978
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4O2S/c1-21-11(12-6-5-9-22-12)10-16-15(20)14-18-17-13-7-3-2-4-8-19(13)14/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,20)
• InChIKey: JJUOHIMVGZFONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.774952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4591409
• LogD (pH = 7.4): 1.45921
• Log P: 1.4592125
• 摩尔折射率: 86.3322 cm^3
• 极化性: 31.961632 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5