2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 365279
• 分子式: C18H24ClFN2O3
• 平均质量: 370.8461632
• 单一同位素质量: 370.14594854
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24ClFN2O3/c19-16-10-15(20)4-3-14(16)9-17(23)22-7-8-25-13-18(24,12-22)11-21-5-1-2-6-21/h3-4,10,24H,1-2,5-9,11-13H2
• InChIKey: QNBOCNGQGMRVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(2-chloro-4-fluorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7456698
• LogD (pH = 7.4): -0.19605662
• Log P: 1.4975256
• 摩尔折射率: 94.4891 cm^3
• 极化性: 36.62934 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: 2.08
• LOG S: -2.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4