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

• ChemBase编号: 392056
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-17-26(23-22-20)12-11-24-13-15-28-16-14-24)25-9-4-7-19(8-10-25)18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2
• InChIKey: RQHRVXYYMWGIOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2772036
• LogD (pH = 7.4): 2.1793735
• Log P: 2.2199748
• 摩尔折射率: 120.2984 cm^3
• 极化性: 41.48221 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5