N-(2-methyl-1-{7-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide

• ChemBase编号: 785017
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc2ccccc2[nH]c1=O)NC(=O)c1cocc1)C
• InChI: InChI=1S/C25H28N6O3/c1-16(2)22(27-24(32)18-8-12-34-15-18)23-29-28-21-7-9-30(10-11-31(21)23)14-19-13-17-5-3-4-6-20(17)26-25(19)33/h3-6,8,12-13,15-16,22H,7,9-11,14H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: ROHDLGRJRIRGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[(2-oxo-1H-quinolin-3-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.420552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3275109
• LogD (pH = 7.4): 1.3901895
• Log P: 1.8970109
• 摩尔折射率: 131.7931 cm^3
• 极化性: 48.21022 Å^3
• 极化表面积: 105.29 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: 2
• Log P: 0.36
• LOG S: -4.09
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 5