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

• ChemBase编号: 398649
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20(2)26(32)27-14-12-24-28-29-25-13-15-30(16-17-31(24)25)18-21-8-10-23(11-9-21)33-19-22-6-4-3-5-7-22/h3-11,20H,12-19H2,1-2H3,(H,27,32)
• InChIKey: MCTMZCUWRYAYOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.510344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5005056
• LogD (pH = 7.4): 2.2671096
• Log P: 2.9876425
• 摩尔折射率: 131.5592 cm^3
• 极化性: 50.065662 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: 1.61
• LOG S: -5.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8