N-phenyl-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]carbamoyl}methyl)morpholine-4-carboxamide

• ChemBase编号: 403178
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C(=O)(N1C(CC(=O)NCCCn2ncnc2)COCC1)Nc1ccccc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Nc1ccccc1)NCCCn1cncn1
• InChI: InChI=1S/C18H24N6O3/c25-17(20-7-4-8-23-14-19-13-21-23)11-16-12-27-10-9-24(16)18(26)22-15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2,(H,20,25)(H,22,26)
• InChIKey: NTMASYRMYBHBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]carbamoyl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N-phenyl-3-({[3-(1,2,4-triazol-1-yl)propyl]carbamoyl}methyl)morpholine-4-carboxamide
• 别名: 3-(2-oxo-2-{[3-(1H-1,2,4-triazol-1-yl)propyl]amino}ethyl)-N-phenyl-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.364443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09946509
• LogD (pH = 7.4): -0.09922361
• Log P: -0.099220075
• 摩尔折射率: 112.6706 cm^3
• 极化性: 37.82805 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.15
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7