N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 665714
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCCCC1)CCC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C17H23FN2O3/c1-12(13-6-7-15(21)14(18)11-13)19-16(22)8-10-20-9-4-2-3-5-17(20)23/h6-7,11-12,21H,2-5,8-10H2,1H3,(H,19,22)
• InChIKey: SSJJEKCYPCALGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.395269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.64457
• LogD (pH = 7.4): 1.6036233
• Log P: 1.6451184
• 摩尔折射率: 85.0882 cm^3
• 极化性: 32.586056 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5