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

• ChemBase编号: 511528
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: n12c(nnc1CCN(C(=O)C1OCCC1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C20H25N5O4/c26-19(14-29-15-5-2-1-3-6-15)21-13-18-23-22-17-8-9-24(10-11-25(17)18)20(27)16-7-4-12-28-16/h1-3,5-6,16H,4,7-14H2,(H,21,26)
• InChIKey: WGRJFWUXFCQXPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.388735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5967932
• LogD (pH = 7.4): -0.59674186
• Log P: -0.59673715
• 摩尔折射率: 105.943 cm^3
• 极化性: 40.351833 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.23
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6