2-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 336800
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: C(=O)(c1c(F)cccc1OC)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: COc1cccc(c1C(=O)N(Cc1ccncc1)CCCn1ccnc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-27-18-5-2-4-17(21)19(18)20(26)25(14-16-6-8-22-9-7-16)12-3-11-24-13-10-23-15-24/h2,4-10,13,15H,3,11-12,14H2,1H3
• InChIKey: NEACICPJWVULLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-[3-(imidazol-1-yl)propyl]-6-methoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: 2-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0875195
• LogD (pH = 7.4): 1.6596715
• Log P: 1.7299563
• 摩尔折射率: 100.871 cm^3
• 极化性: 37.82833 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.31
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8