N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 381449
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1c(NC(=O)C(Cn2ncnc2)C)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(C(Cn1cncn1)C)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H25N5O2/c1-15(12-24-14-20-13-21-24)18(25)22-17-9-5-4-8-16(17)19(26)23-10-6-2-3-7-11-23/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3,(H,22,25)
• InChIKey: SEUCBRXKIZDZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.486724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6495557
• LogD (pH = 7.4): 2.6497912
• Log P: 2.6497977
• 摩尔折射率: 113.3861 cm^3
• 极化性: 37.58114 Å^3
• 极化表面积: 80.12 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: 1.94
• LOG S: -3.45
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5