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

• ChemBase编号: 424936
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C27H35N5O2/c1-20(2)16-25(28-21(3)33)27-30-29-26-12-13-31(14-15-32(26)27)18-23-10-7-11-24(17-23)34-19-22-8-5-4-6-9-22/h4-11,17,20,25H,12-16,18-19H2,1-3H3,(H,28,33)
• InChIKey: VGNLUJPSNNWQMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94281155
• LogD (pH = 7.4): 2.6959004
• Log P: 3.329982
• 摩尔折射率: 135.8259 cm^3
• 极化性: 51.907196 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8