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

• ChemBase编号: 356452
• 分子式: C23H25F2N5O3
• 平均质量: 457.4731064
• 单一同位素质量: 457.19254613
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N5O3/c1-2-33-18-8-3-5-15(22(18)31)14-29-10-9-19-27-28-20(30(19)12-11-29)13-26-23(32)21-16(24)6-4-7-17(21)25/h3-8,31H,2,9-14H2,1H3,(H,26,32)
• InChIKey: NSCYSLWYNXFUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8276203
• LogD (pH = 7.4): 0.92089736
• Log P: 1.6181425
• 摩尔折射率: 120.8786 cm^3
• 极化性: 44.377438 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.68
• LOG S: -4.78
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5