4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 325606
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-18(17-12-24(21-20-17)16-6-2-1-3-7-16)23-10-11-27-15-19(26,14-23)13-22-8-4-5-9-22/h1-3,6-7,12,26H,4-5,8-11,13-15H2
• InChIKey: HRQHWYCLNJTOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-phenyl-1,2,3-triazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.319097
• LogD (pH = 7.4): -0.70763093
• Log P: 0.86140656
• 摩尔折射率: 101.7632 cm^3
• 极化性: 39.183884 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.92
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4