N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)ethanediamide

• ChemBase编号: 668484
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: C(=O)(C(=O)Nc1cc(F)ccc1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H20FN3O3/c20-14-5-3-7-15(11-14)22-18(24)19(25)23(13-17-8-4-10-26-17)12-16-6-1-2-9-21-16/h1-3,5-7,9,11,17H,4,8,10,12-13H2,(H,22,24)
• InChIKey: KKKGRKLLUAZESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.969458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9428527
• LogD (pH = 7.4): 1.9601849
• Log P: 1.9605234
• 摩尔折射率: 94.7361 cm^3
• 极化性: 35.83125 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6