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

• ChemBase编号: 570912
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCO3)cc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N5O3/c29-23(13-17-4-2-1-3-5-17)24-14-22-26-25-21-8-9-27(10-11-28(21)22)15-18-6-7-19-20(12-18)31-16-30-19/h1-7,12H,8-11,13-16H2,(H,24,29)
• InChIKey: OYHNBLKZNBRHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• IUPAC传统名: N-{[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.201703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95748824
• LogD (pH = 7.4): 0.7900142
• Log P: 1.3978791
• 摩尔折射率: 117.0714 cm^3
• 极化性: 44.497887 Å^3
• 极化表面积: 81.51 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: 0.73
• LOG S: -3.28
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6