N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 837909
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(cc1)OC)CNC(=O)C1NC(=O)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CNC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C22H28N6O3/c1-31-17-6-4-16(5-7-17)3-2-11-27-12-10-19-25-26-20(28(19)14-13-27)15-23-22(30)18-8-9-21(29)24-18/h2-7,18H,8-15H2,1H3,(H,23,30)(H,24,29)/b3-2+
• InChIKey: ZFOMIAGFOXBMJG-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• 别名: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-oxoprolinamide

理论计算性质

JChem

• Acid pKa: 11.077602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2186072
• LogD (pH = 7.4): -0.60155195
• Log P: -0.27377376
• 摩尔折射率: 118.8085 cm^3
• 极化性: 44.49799 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.79
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6