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

• ChemBase编号: 400120
• 分子式: C23H23ClFN5O3
• 平均质量: 471.9118232
• 单一同位素质量: 471.14734552
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClFN5O3/c24-18-11-20-19(32-14-33-20)10-16(18)13-29-5-4-21-27-28-22(30(21)7-6-29)12-26-23(31)9-15-2-1-3-17(25)8-15/h1-3,8,10-11H,4-7,9,12-14H2,(H,26,31)
• InChIKey: LIJXIPITEXGHIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.168283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0702617
• LogD (pH = 7.4): 1.6448206
• Log P: 2.1446257
• 摩尔折射率: 122.0926 cm^3
• 极化性: 46.116287 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.99
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6