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

• ChemBase编号: 823365
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c([nH]nc1CNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H17N5O2/c15-14-17-12(18-19-14)8-16-13(20)10-5-6-21-11-4-2-1-3-9(11)7-10/h1-4,10H,5-8H2,(H,16,20)(H3,15,17,18,19)
• InChIKey: ZEBBNHZDVUCXJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1073492
• LogD (pH = 7.4): 1.0802212
• Log P: 1.1235424
• 摩尔折射率: 79.1501 cm^3
• 极化性: 29.221926 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.83
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 3