4-(2-methoxyacetyl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 387260
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N2CCN(C(=O)COC)CCC2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H24N6O3/c1-13-19-17(22-21-13)14-5-3-6-15(11-14)20-18(26)24-8-4-7-23(9-10-24)16(25)12-27-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,20,26)(H,19,21,22)
• InChIKey: BLBWKOKPVQKNQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6478684
• LogD (pH = 7.4): -0.6467785
• Log P: -0.6464718
• 摩尔折射率: 113.7445 cm^3
• 极化性: 38.409973 Å^3
• 极化表面积: 103.45 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: 2
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4