6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 573673
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)15-5-3-14(4-6-15)16(24)23-9-10-26-13-17(25,12-23)11-22-7-1-2-8-22/h3-6,25H,1-2,7-13H2
• InChIKey: SPDSRMWAOTWKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5848682
• LogD (pH = 7.4): -0.02416946
• Log P: 1.648462
• 摩尔折射率: 91.3902 cm^3
• 极化性: 34.110973 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: 1.59
• LOG S: -2.59
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4