methyl 4-{3-[1-(furan-3-ylformamido)-2-methylpropyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate

• ChemBase编号: 570306
• 分子式: C24H27N5O5
• 平均质量: 465.50168
• 单一同位素质量: 465.20121899
• SMILES: c1(n2c(nn1)CCN(C(=O)c1ccc(C(=O)OC)cc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C24H27N5O5/c1-15(2)20(25-22(30)18-9-13-34-14-18)21-27-26-19-8-10-28(11-12-29(19)21)23(31)16-4-6-17(7-5-16)24(32)33-3/h4-7,9,13-15,20H,8,10-12H2,1-3H3,(H,25,30)
• InChIKey: JNKURXUDFDQKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[1-(furan-3-ylformamido)-2-methylpropyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate
• IUPAC传统名: methyl 4-{3-[1-(furan-3-ylformamido)-2-methylpropyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate
• 别名: methyl 4-({3-[1-(3-furoylamino)-2-methylpropyl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.965189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7510066
• LogD (pH = 7.4): 1.7510571
• Log P: 1.7510579
• 摩尔折射率: 125.6104 cm^3
• 极化性: 46.498768 Å^3
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.56
• LOG S: -5.29
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5