N-{1-[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}-2,5-difluorobenzamide

• ChemBase编号: 461190
• 分子式: C24H25F2N5O2
• 平均质量: 453.4844064
• 单一同位素质量: 453.19763151
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCC3)cc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2)C)F
• InChI: InChI=1S/C24H25F2N5O2/c1-15(27-24(32)19-13-18(25)3-4-20(19)26)23-29-28-22-6-8-30(9-10-31(22)23)14-16-2-5-21-17(12-16)7-11-33-21/h2-5,12-13,15H,6-11,14H2,1H3,(H,27,32)
• InChIKey: VRHCMQOSEHAEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[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}-2,5-difluorobenzamide
• IUPAC传统名: N-{1-[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}-2,5-difluorobenzamide
• 别名: N-{1-[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}-2,5-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.596992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17435859
• LogD (pH = 7.4): 1.9220593
• Log P: 2.5308657
• 摩尔折射率: 121.9526 cm^3
• 极化性: 44.76357 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5