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

• ChemBase编号: 560614
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N5O3/c1-4-34-23-17-20(7-10-22(23)33-3)18-30-14-12-25-29-28-24(31(25)16-15-30)11-13-27-26(32)21-8-5-19(2)6-9-21/h5-10,17H,4,11-16,18H2,1-3H3,(H,27,32)
• InChIKey: CGBBWHBUIXQZBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22291017
• LogD (pH = 7.4): 1.9719827
• Log P: 2.5863798
• 摩尔折射率: 134.6687 cm^3
• 极化性: 50.454243 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 1.71
• LOG S: -5.47
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6