N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 443584
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c([nH]nc1CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H19N5O2/c16-15-18-13(19-20-15)5-7-17-14(21)11-6-8-22-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H,17,21)(H3,16,18,19,20)
• InChIKey: RALYGSDGOGYJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.450601
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2833645
• LogD (pH = 7.4): 1.2779791
• Log P: 1.3143227
• 摩尔折射率: 83.8495 cm^3
• 极化性: 31.056402 Å^3
• 极化表面积: 105.92 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: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.76
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4