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

• ChemBase编号: 466243
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-3-34-23-17-21(9-11-22(23)32)18-30-14-13-24-28-29-26(31(24)16-15-30)19(2)27-25(33)12-10-20-7-5-4-6-8-20/h4-9,11,17,19,32H,3,10,12-16,18H2,1-2H3,(H,27,33)
• InChIKey: ADXAWMYFVRVUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)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-[(3-ethoxy-4-hydroxyphenyl)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-(3-ethoxy-4-hydroxybenzyl)-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: 9.919748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36322397
• LogD (pH = 7.4): 2.102409
• Log P: 2.68355
• 摩尔折射率: 133.5921 cm^3
• 极化性: 50.674763 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.94
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7