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

• ChemBase编号: 440676
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H31N5O3/c1-19-5-7-21(8-6-19)25(32)26-11-9-23-27-28-24-10-12-29(13-14-30(23)24)18-20-3-2-4-22(17-20)33-16-15-31/h2-8,17,31H,9-16,18H2,1H3,(H,26,32)
• InChIKey: YTMBZEYZKPZHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)benzyl]-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: 14.8637295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.741288
• LogD (pH = 7.4): 1.0195765
• Log P: 1.697141
• 摩尔折射率: 129.7492 cm^3
• 极化性: 48.557198 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: 0.57
• LOG S: -4.99
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9