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

• ChemBase编号: 543323
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(ccc1)C)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1cccc(c1)C)NC(=O)C1COCC1)C
• InChI: InChI=1S/C23H31N5O3/c1-15(2)20(24-22(29)18-8-12-31-14-18)21-26-25-19-7-9-27(10-11-28(19)21)23(30)17-6-4-5-16(3)13-17/h4-6,13,15,18,20H,7-12,14H2,1-3H3,(H,24,29)
• InChIKey: GFWAEXKRLOIJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[7-(3-methylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-methyl-1-[7-(3-methylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}oxolane-3-carboxamide
• 别名: N-{2-methyl-1-[7-(3-methylbenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.6069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3988755
• LogD (pH = 7.4): 1.3989239
• Log P: 1.398927
• 摩尔折射率: 119.4381 cm^3
• 极化性: 44.860344 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -4.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4