N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 752974
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C16H26N6O3/c1-3-13-17-15(19-20(13)2)18-16(24)22-8-5-7-21(9-10-22)14(23)12-6-4-11-25-12/h12H,3-11H2,1-2H3,(H,18,19,24)
• InChIKey: BLLDIUYGNIEKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.648389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14609505
• LogD (pH = 7.4): 0.14607237
• Log P: 0.14609566
• 摩尔折射率: 105.4086 cm^3
• 极化性: 34.769997 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.34
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3