N-[(3,4-difluorophenyl)methyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase编号: 400252
• 分子式: C18H17F2N3O2
• 平均质量: 345.3432864
• 单一同位素质量: 345.12888324
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1ccc(c(c1)F)F)cccc2
• InChI: InChI=1S/C18H17F2N3O2/c19-13-6-5-12(9-14(13)20)10-21-18(25)7-8-23-16-4-2-1-3-15(16)22-17(23)11-24/h1-6,9,24H,7-8,10-11H2,(H,21,25)
• InChIKey: VEVQGYTTXQTBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.728704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8806064
• LogD (pH = 7.4): 1.9299333
• Log P: 1.9306033
• 摩尔折射率: 88.5564 cm^3
• 极化性: 34.607563 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6