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

• ChemBase编号: 589112
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H35N5O2/c1-21-5-2-3-8-25(21)24-7-4-6-22(19-24)20-32-14-10-27-31-30-26(33(27)16-15-32)9-13-29-28(34)23-11-17-35-18-12-23/h2-8,19,23H,9-18,20H2,1H3,(H,29,34)
• InChIKey: UHKYVUAQTKMBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide
• 别名: N-(2-{7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30069306
• LogD (pH = 7.4): 2.0640824
• Log P: 2.7589712
• 摩尔折射率: 140.2101 cm^3
• 极化性: 54.32438 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -5.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7