3-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 668324
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)NCC2CNCCOC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)NCC1CNCCOC1
• InChI: InChI=1S/C16H22N6O2/c1-11-19-15(22-21-11)13-2-4-14(5-3-13)20-16(23)18-9-12-8-17-6-7-24-10-12/h2-5,12,17H,6-10H2,1H3,(H2,18,20,23)(H,19,21,22)
• InChIKey: QHHKQBGCSLNSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.613855
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.5439346
• LogD (pH = 7.4): -2.5073195
• Log P: -0.58851486
• 摩尔折射率: 103.564 cm^3
• 极化性: 35.016766 Å^3
• 极化表面积: 103.96 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: 5
• 质子供体: 4
• Log P: -0.72
• LOG S: -2.3
• 极化表面积: 103.96 Å^2
• 可自由旋转的化学键: 4