methyl 4-({3-[1-(oxan-4-ylformamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate

• ChemBase编号: 572174
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C23H31N5O4/c1-16(24-22(29)18-8-13-32-14-9-18)21-26-25-20-7-10-27(11-12-28(20)21)15-17-3-5-19(6-4-17)23(30)31-2/h3-6,16,18H,7-15H2,1-2H3,(H,24,29)
• InChIKey: UXPZKQNFJVGRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[1-(oxan-4-ylformamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[1-(oxan-4-ylformamido)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• 别名: methyl 4-[(3-{1-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]ethyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.856909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.487224
• LogD (pH = 7.4): 0.27108505
• Log P: 0.9335528
• 摩尔折射率: 121.8525 cm^3
• 极化性: 46.060013 Å^3
• 极化表面积: 98.58 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: -0.68
• LOG S: -3.41
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6