3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 701993
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c28-18-7-4-8-19-22(18)17(15-30-19)23(29)26-12-11-21-25-24-20(27(21)14-13-26)10-9-16-5-2-1-3-6-16/h1-3,5-6,15H,4,7-14H2
• InChIKey: KPSWXTJKTHTINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038272
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8927798
• LogD (pH = 7.4): 1.8933046
• Log P: 1.8933113
• 摩尔折射率: 114.2447 cm^3
• 极化性: 42.036057 Å^3
• 极化表面积: 81.23 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: 0
• Log P: 1.49
• LOG S: -3.42
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4