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

• ChemBase编号: 314150
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H27N5O3/c1-32-20-8-6-18(7-9-20)25(31)26-12-10-23-27-28-24-11-13-29(14-15-30(23)24)17-21-16-19-4-2-3-5-22(19)33-21/h2-9,16H,10-15,17H2,1H3,(H,26,31)
• InChIKey: OZDRVYGXDOIFCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68828917
• LogD (pH = 7.4): 1.0859761
• Log P: 1.9529463
• 摩尔折射率: 127.1343 cm^3
• 极化性: 48.701527 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.99
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6