3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 622760
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N(C(=O)CCc1cc(F)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23FN2O2/c21-17-6-3-5-16(13-17)9-10-20(24)23(15-19-8-4-12-25-19)14-18-7-1-2-11-22-18/h1-3,5-7,11,13,19H,4,8-10,12,14-15H2
• InChIKey: NDMBCCKJANZOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.827851
• LogD (pH = 7.4): 2.8453083
• Log P: 2.8455358
• 摩尔折射率: 93.9868 cm^3
• 极化性: 36.423737 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.63
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7