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-phenoxyacetamide

• ChemBase编号: 490435
• 分子式: C23H24ClN5O4
• 平均质量: 469.92076
• 单一同位素质量: 469.15168195
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN5O4/c24-18-11-20-19(32-15-33-20)10-16(18)13-28-7-6-21-26-27-22(29(21)9-8-28)12-25-23(30)14-31-17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,25,30)
• InChIKey: MTKMYHLTZVRRQK-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-phenoxyacetamide
• 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-phenoxyacetamide
• 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-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.1029625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5303996
• LogD (pH = 7.4): 1.1846809
• Log P: 1.6844876
• 摩尔折射率: 123.1164 cm^3
• 极化性: 47.10231 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: 1.5
• LOG S: -2.95
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7