1-(4-fluorophenyl)-4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one

• ChemBase编号: 475804
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(CN2CCCC2)(CN(CCCC(=O)c2ccc(cc2)F)CCOC1)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H29FN2O3/c21-18-7-5-17(6-8-18)19(24)4-3-11-23-12-13-26-16-20(25,15-23)14-22-9-1-2-10-22/h5-8,25H,1-4,9-16H2
• InChIKey: RCEIKBAKONRZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 13.283112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.401211
• LogD (pH = 7.4): -0.059139334
• Log P: 1.590143
• 摩尔折射率: 100.0473 cm^3
• 极化性: 38.73726 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -1.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7