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

• ChemBase编号: 619737
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H23FN2O3/c1-18(8-13-2-4-15(17)5-3-13)10-16(21)19-6-7-22-12-14(9-19)11-20/h2-5,14,20H,6-12H2,1H3
• InChIKey: NTKAZHIWKDSPTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.24535
• LogD (pH = 7.4): 0.15768863
• Log P: 0.32092074
• 摩尔折射率: 82.4415 cm^3
• 极化性: 31.755892 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5