2-(2-chlorophenyl)-5-methyl-4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-oxazole

• ChemBase编号: 603125
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: n12c(nnc1CCN(Cc1nc(oc1C)c1c(Cl)cccc1)CC2)C(C)C
• Canonical SMILES: Cc1oc(nc1CN1CCn2c(CC1)nnc2C(C)C)c1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O/c1-13(2)19-24-23-18-8-9-25(10-11-26(18)19)12-17-14(3)27-20(22-17)15-6-4-5-7-16(15)21/h4-7,13H,8-12H2,1-3H3
• InChIKey: FXBSGDXKYHKDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-5-methyl-4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(2-chlorophenyl)-4-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-5-methyl-1,3-oxazole
• 别名: 7-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4647541
• LogD (pH = 7.4): 2.938834
• Log P: 3.1408508
• 摩尔折射率: 118.2238 cm^3
• 极化性: 41.055336 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.34
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4