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

• ChemBase编号: 510119
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)OC)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-31-20-9-8-19(21(15-20)32-2)17-28-11-10-22-26-27-23(29(22)13-12-28)16-25-24(30)14-18-6-4-3-5-7-18/h3-9,15H,10-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: OFZSWWXBVVCPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4-dimethoxyphenyl)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-dimethoxyphenyl)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-dimethoxybenzyl)-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: 13.079794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47986165
• LogD (pH = 7.4): 1.1347566
• Log P: 1.4593031
• 摩尔折射率: 124.2309 cm^3
• 极化性: 47.063618 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: 1.18
• LOG S: -3.39
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6