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

• ChemBase编号: 406687
• 分子式: C24H36N6O2
• 平均质量: 440.58164
• 单一同位素质量: 440.28997442
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1)CC
• InChI: InChI=1S/C24H36N6O2/c1-3-29(4-2)20-9-7-19(8-10-20)18-28-14-12-23-27-26-22(30(23)16-15-28)11-13-25-24(31)21-6-5-17-32-21/h7-10,21H,3-6,11-18H2,1-2H3,(H,25,31)
• InChIKey: TXGFTGVWOUKYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.944635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4377115
• LogD (pH = 7.4): 0.67442846
• Log P: 1.4426105
• 摩尔折射率: 128.9475 cm^3
• 极化性: 48.2724 Å^3
• 极化表面积: 75.52 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: 0.94
• LOG S: -3.9
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6