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

• ChemBase编号: 546216
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H27N5O3/c1-17-7-8-19(30-17)15-26-12-10-21-25-24-20(27(21)14-13-26)9-11-23-22(28)16-29-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3,(H,23,28)
• InChIKey: MAMOBDBWMGLOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• IUPAC传统名: N-(2-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-(2-{7-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.677267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3754437
• LogD (pH = 7.4): 0.36695117
• Log P: 0.9540301
• 摩尔折射率: 114.7847 cm^3
• 极化性: 43.19486 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.64
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8