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

• ChemBase编号: 563411
• 分子式: C28H30FN5O2
• 平均质量: 487.5685032
• 单一同位素质量: 487.23835345
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)CCNC(=O)Cc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C28H30FN5O2/c1-36-25-11-8-21-4-2-3-5-23(21)24(25)19-33-15-13-27-32-31-26(34(27)17-16-33)12-14-30-28(35)18-20-6-9-22(29)10-7-20/h2-11H,12-19H2,1H3,(H,30,35)
• InChIKey: ZUJGHDBCAGOMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20769389
• LogD (pH = 7.4): 1.9744009
• Log P: 2.9861658
• 摩尔折射率: 139.1337 cm^3
• 极化性: 53.53293 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7