2-fluoro-N-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 330564
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-27-16-7-4-6-15(14-16)19-10-5-13-24(19)20(25)11-12-23-21(26)17-8-2-3-9-18(17)22/h2-4,6-9,14,19H,5,10-13H2,1H3,(H,23,26)
• InChIKey: SSIKGQVITYVXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.578036
• LogD (pH = 7.4): 2.5780356
• Log P: 2.578036
• 摩尔折射率: 100.9361 cm^3
• 极化性: 38.318863 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6