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

• ChemBase编号: 859733
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CNC(=O)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-19(13-21-7-8-22-23(14-21)34-18-33-22)17-30-10-9-24-28-29-25(31(24)12-11-30)16-27-26(32)15-20-5-3-2-4-6-20/h2-8,14,19H,9-13,15-18H2,1H3,(H,27,32)
• InChIKey: BYALXDQFKXOVHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48443583
• LogD (pH = 7.4): 1.2381964
• Log P: 2.4960818
• 摩尔折射率: 130.899 cm^3
• 极化性: 49.942406 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.96
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8