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

• ChemBase编号: 327471
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H31N5O3/c1-18-21(32-2)10-9-20(25(18)33-3)17-29-12-11-22-27-28-23(30(22)14-13-29)16-26-24(31)15-19-7-5-4-6-8-19/h4-10H,11-17H2,1-3H3,(H,26,31)
• InChIKey: LUSQVUYVRGBYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4-dimethoxy-3-methylphenyl)methyl]-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-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• 别名: N-{[7-(2,4-dimethoxy-3-methylbenzyl)-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: 13.102193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10133875
• LogD (pH = 7.4): 1.5685155
• Log P: 1.9727244
• 摩尔折射率: 129.2721 cm^3
• 极化性: 48.828907 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: 1.68
• LOG S: -4.1
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6