2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine

• ChemBase编号: 532368
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CC(OCC1)CCCC(C)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)6-5-7-15-12-23(10-11-25-15)19(24)17-9-4-3-8-16(17)18-20-13-21-22-18/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: ADAUQUYCWCOOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine
• 别名: 2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine

理论计算性质

JChem

• Acid pKa: 8.823174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3914115
• LogD (pH = 7.4): 3.375866
• Log P: 3.3916526
• 摩尔折射率: 109.5713 cm^3
• 极化性: 37.743183 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6