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

• ChemBase编号: 344157
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C22H25N5O4/c1-30-22(29)17-6-4-16(5-7-17)15-26-11-9-20-25-24-19(27(20)13-12-26)8-10-23-21(28)18-3-2-14-31-18/h2-7,14H,8-13,15H2,1H3,(H,23,28)
• InChIKey: FRDQCGBKUYGKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[2-(furan-2-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-2-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-(2-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: 14.024201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.381661
• LogD (pH = 7.4): 0.3838602
• Log P: 1.0952166
• 摩尔折射率: 116.3687 cm^3
• 极化性: 43.1539 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: -4.42
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7