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

• ChemBase编号: 429455
• 分子式: C28H28FN5O2
• 平均质量: 485.5526232
• 单一同位素质量: 485.22270338
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H28FN5O2/c29-24-8-4-7-23(17-24)28(35)30-18-27-32-31-26-13-14-33(15-16-34(26)27)19-21-9-11-25(12-10-21)36-20-22-5-2-1-3-6-22/h1-12,17H,13-16,18-20H2,(H,30,35)
• InChIKey: YWLIUJBPMYHEDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0213923
• LogD (pH = 7.4): 2.787438
• Log P: 3.503984
• 摩尔折射率: 138.5453 cm^3
• 极化性: 51.72983 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: 3.31
• LOG S: -6.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8