4-fluoro-N-(2-{7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 493943
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CCNC(=O)c2ccc(cc2)F)cc2c1OCO2
• InChI: InChI=1S/C24H26FN5O4/c1-32-19-12-16(13-20-23(19)34-15-33-20)14-29-9-7-22-28-27-21(30(22)11-10-29)6-8-26-24(31)17-2-4-18(25)5-3-17/h2-5,12-13H,6-11,14-15H2,1H3,(H,26,31)
• InChIKey: KPJCALRQAJMMRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.62143284
• LogD (pH = 7.4): 1.1058038
• Log P: 1.6397572
• 摩尔折射率: 124.399 cm^3
• 极化性: 46.535103 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.21
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6