2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 829603
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H30FN3O3/c1-22(12-17-6-2-3-7-18(17)21)13-19(25)24-10-11-27-16-20(26,15-24)14-23-8-4-5-9-23/h2-3,6-7,26H,4-5,8-16H2,1H3
• InChIKey: BFGJEDZRICUUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[N-(2-fluorobenzyl)-N-methylglycyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.43314
• LogD (pH = 7.4): -1.0518277
• Log P: 0.67511266
• 摩尔折射率: 103.004 cm^3
• 极化性: 39.9027 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6