N-[(7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide

• ChemBase编号: 446312
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-36-26-18-23(12-13-25(26)37-21-22-8-4-2-5-9-22)20-33-15-14-27-31-32-28(34(27)17-16-33)19-30-29(35)24-10-6-3-7-11-24/h2-13,18H,14-17,19-21H2,1H3,(H,30,35)
• InChIKey: XJZOMMGOMRAGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• IUPAC传统名: N-[(7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• 别名: N-({7-[4-(benzyloxy)-3-methoxybenzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8441028
• LogD (pH = 7.4): 2.5923717
• Log P: 3.203611
• 摩尔折射率: 144.7921 cm^3
• 极化性: 54.5929 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.71
• LOG S: -5.89
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8