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

• ChemBase编号: 354406
• 分子式: C25H30FN5O4
• 平均质量: 483.5352032
• 单一同位素质量: 483.22818269
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1OC)OC)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F)OC
• InChI: InChI=1S/C25H30FN5O4/c1-33-19-13-21(34-2)20(22(14-19)35-3)16-30-8-7-23-28-29-24(31(23)10-9-30)15-27-25(32)12-17-5-4-6-18(26)11-17/h4-6,11,13-14H,7-10,12,15-16H2,1-3H3,(H,27,32)
• InChIKey: JBABWKGGVATZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.264747
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.09150724
• LogD (pH = 7.4): 1.290795
• Log P: 1.4443338
• 摩尔折射率: 130.9105 cm^3
• 极化性: 49.290657 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.17
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6