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

• ChemBase编号: 424944
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C25H31N5O3/c1-4-33-21-10-8-19(9-11-21)17-29-13-12-23-27-28-24(30(23)15-14-29)18(2)26-25(31)20-6-5-7-22(16-20)32-3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,26,31)
• InChIKey: BAOOUOPTZPARFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.02641999
• LogD (pH = 7.4): 1.7333549
• Log P: 2.4047098
• 摩尔折射率: 129.422 cm^3
• 极化性: 48.688255 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: 2.24
• LOG S: -4.65
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5