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

• ChemBase编号: 462936
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)O)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-18(26-23(31)12-11-19-7-4-3-5-8-19)25-28-27-22-13-14-29(15-16-30(22)25)17-20-9-6-10-21(33-2)24(20)32/h3-10,18,32H,11-17H2,1-2H3,(H,26,31)
• InChIKey: DGGMWZNMGUCMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4436538
• LogD (pH = 7.4): 1.3092753
• Log P: 1.9867251
• 摩尔折射率: 128.8435 cm^3
• 极化性: 48.83481 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.94
• LOG S: -4.04
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7