4-(4-tert-butylbenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 673218
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H32N2O3/c1-20(2,3)18-8-6-17(7-9-18)19(24)23-12-13-26-16-21(25,15-23)14-22-10-4-5-11-22/h6-9,25H,4-5,10-16H2,1-3H3
• InChIKey: ZVMYMWUKUSGAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butylbenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-tert-butylbenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(4-tert-butylbenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9222157
• LogD (pH = 7.4): 0.633436
• Log P: 2.3156698
• 摩尔折射率: 104.0824 cm^3
• 极化性: 40.24217 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4