3-(oxolan-2-yl)-7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 456567
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)C1OCCC1
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C20H28N4O4/c1-25-15-7-6-14(18(26-2)19(15)27-3)13-23-9-8-17-21-22-20(24(17)11-10-23)16-5-4-12-28-16/h6-7,16H,4-5,8-13H2,1-3H3
• InChIKey: SFMKMFAXHJWIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-yl)-7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(oxolan-2-yl)-7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(tetrahydro-2-furanyl)-7-(2,3,4-trimethoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5848615
• LogD (pH = 7.4): 0.8413455
• Log P: 1.0162075
• 摩尔折射率: 106.9084 cm^3
• 极化性: 40.61599 Å^3
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.86
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 3