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

• ChemBase编号: 856004
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C27H29N5O3/c1-34-22-10-8-20(9-11-22)27(33)28-14-12-25-29-30-26-13-15-31(16-17-32(25)26)19-21-5-2-3-6-23(21)24-7-4-18-35-24/h2-11,18H,12-17,19H2,1H3,(H,28,33)
• InChIKey: PYMSFWQYCKECNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[2-(furan-2-yl)phenyl]methyl}-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-{[2-(furan-2-yl)phenyl]methyl}-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-(2-furyl)benzyl]-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): 0.22679366
• LogD (pH = 7.4): 1.9742182
• Log P: 2.5812938
• 摩尔折射率: 135.9428 cm^3
• 极化性: 52.14129 Å^3
• 极化表面积: 85.42 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: 2.2
• LOG S: -5.28
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7