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

• ChemBase编号: 606711
• 分子式: C25H30FN5O4
• 平均质量: 483.5352032
• 单一同位素质量: 483.22818269
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H30FN5O4/c1-33-20-8-7-18(24(34-2)25(20)35-3)16-30-10-9-21-28-29-22(31(21)12-11-30)15-27-23(32)14-17-5-4-6-19(26)13-17/h4-8,13H,9-12,14-16H2,1-3H3,(H,27,32)
• InChIKey: DXCABJRBJVHNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(2,3,4-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-[(2,3,4-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-(2,3,4-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: 12.37286
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25954762
• LogD (pH = 7.4): 1.2311642
• Log P: 1.4443338
• 摩尔折射率: 130.9105 cm^3
• 极化性: 49.29335 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: 0.61
• LOG S: -3.99
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6