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

• ChemBase编号: 477412
• 分子式: C23H27N5O5
• 平均质量: 453.49098
• 单一同位素质量: 453.20121899
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)OC)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H27N5O5/c1-31-15-18-7-8-19(33-18)22(29)24-13-21-26-25-20-9-10-27(11-12-28(20)21)14-16-3-5-17(6-4-16)23(30)32-2/h3-8H,9-15H2,1-2H3,(H,24,29)
• InChIKey: HFEOIRKEJSQNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)-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-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate
• 别名: methyl 4-{[3-({[5-(methoxymethyl)-2-furoyl]amino}methyl)-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: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8183218
• LogD (pH = 7.4): -0.053391706
• Log P: 0.65398175
• 摩尔折射率: 123.1139 cm^3
• 极化性: 45.70645 Å^3
• 极化表面积: 111.72 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: 9
• 质子供体: 1
• Log P: 0.2
• LOG S: -4.12
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 7