N-[2-(7-{[3-(benzyloxy)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: 390054
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c34-28(24-11-17-35-18-12-24)29-13-9-26-30-31-27-10-14-32(15-16-33(26)27)20-23-7-4-8-25(19-23)36-21-22-5-2-1-3-6-22/h1-8,19,24H,9-18,20-21H2,(H,29,34)
• InChIKey: SBALIIRZAPRTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(benzyloxy)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-(benzyloxy)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-[3-(benzyloxy)benzyl]-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: 15.395528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2730869
• LogD (pH = 7.4): 1.4877487
• Log P: 2.165126
• 摩尔折射率: 141.1085 cm^3
• 极化性: 53.71263 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.91
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9