N-{1-[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide

• ChemBase编号: 435167
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(n2c(nn1)CCN(C(=O)C1=CC(=O)CC(O1)(C)C)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)C1=CC(=O)CC(O1)(C)C)C(C)C
• InChI: InChI=1S/C21H31N5O4/c1-6-17(28)22-18(13(2)3)19-24-23-16-7-8-25(9-10-26(16)19)20(29)15-11-14(27)12-21(4,5)30-15/h11,13,18H,6-10,12H2,1-5H3,(H,22,28)
• InChIKey: XGPBNVWKKIOQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
• IUPAC传统名: N-{1-[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
• 别名: N-(1-{7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.768691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3411907
• LogD (pH = 7.4): 0.3412401
• Log P: 0.3412424
• 摩尔折射率: 113.7879 cm^3
• 极化性: 42.79994 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.65
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 3