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

• ChemBase编号: 575786
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(n2c(nn1)CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C)CC(C)C
• InChI: InChI=1S/C26H35N5O3/c1-18(2)14-22(27-26(32)23-9-8-21(34-23)17-33-4)25-29-28-24-10-11-30(12-13-31(24)25)16-20-7-5-6-19(3)15-20/h5-9,15,18,22H,10-14,16-17H2,1-4H3,(H,27,32)
• InChIKey: QQBWSBYWDWGXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(3-methyl-1-{7-[(3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(3-methyl-1-{7-[(3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{3-methyl-1-[7-(3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5048007
• LogD (pH = 7.4): 2.2707698
• Log P: 2.9868004
• 摩尔折射率: 134.2973 cm^3
• 极化性: 50.348137 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.36
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7