4-{[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 519144
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n12c(sc(n2)CN2Cc3c(OCC2)cccc3)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N5OS/c1-12(2)9-15-18-19-17-22(15)20-16(24-17)11-21-7-8-23-14-6-4-3-5-13(14)10-21/h3-6,12H,7-11H2,1-2H3
• InChIKey: HARBGHIZNDRLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4884064
• LogD (pH = 7.4): 2.7818928
• Log P: 2.787274
• 摩尔折射率: 117.019 cm^3
• 极化性: 35.964977 Å^3
• 极化表面积: 55.55 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: 3.51
• LOG S: -3.69
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4