3,5-dimethyl-N-{3-methyl-1-[7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase编号: 703386
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(n2c(nn1)CCN(C(=O)C1COCC1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)C1COCC1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H35N5O3/c1-16(2)11-21(26-24(31)20-13-17(3)12-18(4)14-20)23-28-27-22-5-7-29(8-9-30(22)23)25(32)19-6-10-33-15-19/h12-14,16,19,21H,5-11,15H2,1-4H3,(H,26,31)
• InChIKey: NBCZBFLGQNPIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{3-methyl-1-[7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC传统名: 3,5-dimethyl-N-{3-methyl-1-[7-(oxolane-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• 别名: 3,5-dimethyl-N-{3-methyl-1-[7-(tetrahydro-3-furanylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

理论计算性质

JChem

• 摩尔折射率: 129.1573 cm^3
• 极化性: 48.45845 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.04867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2789116
• LogD (pH = 7.4): 2.2789626
• Log P: 2.2789633

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.25