3-{2-oxo-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 625321
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CCc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H22N6O3/c26-17-12-20-19(28)25(17)13-18(27)23-9-8-16-22-21-15(24(16)11-10-23)7-6-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,20,28)
• InChIKey: RWVOOCGIBGACOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.680869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6988283
• LogD (pH = 7.4): -0.6983258
• Log P: -0.6982966
• 摩尔折射率: 102.1443 cm^3
• 极化性: 38.204124 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.1
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5