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

• ChemBase编号: 439486
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26FN5O3/c25-19-4-2-18(3-5-19)24(31)26-9-7-22-27-28-23-8-10-29(11-12-30(22)23)16-17-1-6-20-21(15-17)33-14-13-32-20/h1-6,15H,7-14,16H2,(H,26,31)
• InChIKey: MRYDTTYKCHFRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• 别名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6755432
• LogD (pH = 7.4): 1.0734208
• Log P: 1.6873275
• 摩尔折射率: 123.1263 cm^3
• 极化性: 45.824207 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.08
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6