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

• ChemBase编号: 418986
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H25N5O4/c1-30-22(29)17-4-2-16(3-5-17)14-26-10-7-20-25-24-19(27(20)12-11-26)6-9-23-21(28)18-8-13-31-15-18/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,23,28)
• InChIKey: AXBNJCWYCSCNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[2-(furan-3-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-[2-(furan-3-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-[2-(3-furoylamino)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: 14.037602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3016622
• LogD (pH = 7.4): 0.46385905
• Log P: 1.1752155
• 摩尔折射率: 116.4912 cm^3
• 极化性: 43.150524 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.17
• LOG S: -4.13
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7