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]oxolane-3-carboxamide

• ChemBase编号: 395695
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n12c(nnc1CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCn2c(CC1)nnc2CNC(=O)C1CCOC1
• InChI: InChI=1S/C27H33N5O4/c1-34-24-15-21(7-8-23(24)36-18-20-5-3-2-4-6-20)17-31-11-9-25-29-30-26(32(25)13-12-31)16-28-27(33)22-10-14-35-19-22/h2-8,15,22H,9-14,16-19H2,1H3,(H,28,33)
• InChIKey: HPXPXYJIVCNZQT-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]oxolane-3-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]oxolane-3-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)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.056917
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.87772787
• LogD (pH = 7.4): 0.87053984
• Log P: 1.481781
• 摩尔折射率: 138.1173 cm^3
• 极化性: 52.558315 Å^3
• 极化表面积: 90.74 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: 0.95
• LOG S: -3.79
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8