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

• ChemBase编号: 355040
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCO3)cc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N5O4/c1-30-18-5-3-2-4-17(18)23(29)24-13-22-26-25-21-8-9-27(10-11-28(21)22)14-16-6-7-19-20(12-16)32-15-31-19/h2-7,12H,8-11,13-15H2,1H3,(H,24,29)
• InChIKey: HCENFCDEYZDRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0953239
• LogD (pH = 7.4): 0.6521792
• Log P: 1.2600424
• 摩尔折射率: 119.4832 cm^3
• 极化性: 44.983837 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.55
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5