N-(3-chloro-4-fluorophenyl)-N'-(furan-2-ylmethyl)-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 695234
• 分子式: C20H17ClFN3O3
• 平均质量: 401.8186832
• 单一同位素质量: 401.09424732
• SMILES: C(=O)(N(Cc1occc1)Cc1ccncc1)CC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)N(Cc1ccco1)Cc1ccncc1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H17ClFN3O3/c21-17-10-15(3-4-18(17)22)24-19(26)11-20(27)25(13-16-2-1-9-28-16)12-14-5-7-23-8-6-14/h1-10H,11-13H2,(H,24,26)
• InChIKey: XWKXACPXLIIVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-(furan-2-ylmethyl)-N'-(pyridin-4-ylmethyl)propanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-(furan-2-ylmethyl)-N'-(pyridin-4-ylmethyl)propanediamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-(2-furylmethyl)-N-(pyridin-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.069773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6722612
• LogD (pH = 7.4): 2.7802408
• Log P: 2.7818613
• 摩尔折射率: 103.3611 cm^3
• 极化性: 38.739273 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.27
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7