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

• ChemBase编号: 554596
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1occc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C21H25N5O3/c1-28-17-6-4-16(5-7-17)21(27)22-10-8-19-23-24-20-9-11-25(12-13-26(19)20)15-18-3-2-14-29-18/h2-7,14H,8-13,15H2,1H3,(H,22,27)
• InChIKey: YOWQALNVULSZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2810692
• LogD (pH = 7.4): 0.4340188
• Log P: 0.9340684
• 摩尔折射率: 110.8066 cm^3
• 极化性: 41.217823 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.68
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6