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]pyridine-2-carboxamide

• ChemBase编号: 532211
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n12c(nnc1CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C28H30N6O3/c1-36-25-17-22(10-11-24(25)37-20-21-7-3-2-4-8-21)19-33-14-12-26-31-32-27(34(26)16-15-33)18-30-28(35)23-9-5-6-13-29-23/h2-11,13,17H,12,14-16,18-20H2,1H3,(H,30,35)
• InChIKey: OGLLFAUANCVRAA-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]pyridine-2-carboxamide
• 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]pyridine-2-carboxamide
• 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)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.012263985
• LogD (pH = 7.4): 1.7605495
• Log P: 2.3717887
• 摩尔折射率: 142.2632 cm^3
• 极化性: 53.704636 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.44
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8