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

• ChemBase编号: 475279
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H29N5O3/c1-32-21-5-3-19(4-6-21)25(31)26-11-8-23-27-28-24-9-12-29(13-14-30(23)24)17-18-2-7-22-20(16-18)10-15-33-22/h2-7,16H,8-15,17H2,1H3,(H,26,31)
• InChIKey: GXZYGQLEHJHVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-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: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6469091
• LogD (pH = 7.4): 1.1088196
• Log P: 1.756039
• 摩尔折射率: 128.1885 cm^3
• 极化性: 47.88587 Å^3
• 极化表面积: 81.51 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: 1.28
• LOG S: -4.83
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6