1-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 624762
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-10-6-11-22(20(18)25)14-19(24)23-12-4-2-3-9-17(23)15-7-5-8-16(21)13-15/h5-8,10-11,13,17H,2-4,9,12,14H2,1H3
• InChIKey: MBULYRPAGZSCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.211342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4468107
• LogD (pH = 7.4): 2.4468107
• Log P: 2.4468107
• 摩尔折射率: 98.603 cm^3
• 极化性: 36.958736 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4