7-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 527148
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-3-30-22-17-20(9-11-21(22)29-2)18-27-14-13-24-26-25-23(28(24)16-15-27)12-10-19-7-5-4-6-8-19/h4-9,11,17H,3,10,12-16,18H2,1-2H3
• InChIKey: XULMISHNBDAGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-ethoxy-4-methoxybenzyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99643123
• LogD (pH = 7.4): 2.7477205
• Log P: 3.365963
• 摩尔折射率: 120.777 cm^3
• 极化性: 45.702496 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5