N-(1-{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)-2-phenoxyacetamide

• ChemBase编号: 665133
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3C(NC(=O)COc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C25H29N5O5/c1-17(26-23(31)15-33-19-6-4-3-5-7-19)25-28-27-22-8-9-29(10-11-30(22)25)14-18-12-20(32-2)24-21(13-18)34-16-35-24/h3-7,12-13,17H,8-11,14-16H2,1-2H3,(H,26,31)
• InChIKey: VTYVDQOZJAYWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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)-2-phenoxyacetamide
• IUPAC传统名: N-(1-{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)-2-phenoxyacetamide
• 别名: N-(1-{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)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.239317
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.73485327
• LogD (pH = 7.4): 0.98334485
• Log P: 1.4915358
• 摩尔折射率: 129.2687 cm^3
• 极化性: 49.569008 Å^3
• 极化表面积: 99.97 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: 9
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 7