1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane

• ChemBase编号: 749218
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H32N6O2/c30-23(22-18-29(25-24-22)11-8-26-12-14-31-15-13-26)28-7-3-6-27(9-10-28)21-16-19-4-1-2-5-20(19)17-21/h1-2,4-5,18,21H,3,6-17H2
• InChIKey: DLKMGGSDUBDTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1320298
• LogD (pH = 7.4): 0.5405382
• Log P: 1.5240861
• 摩尔折射率: 132.1747 cm^3
• 极化性: 45.810463 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.25
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5