N-[3-(cyclopentyloxy)propyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 549237
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCCCOC1CCCC1
• InChI: InChI=1S/C18H24FN3O2/c19-13-6-7-15-16(12-13)22-17(21-15)8-9-18(23)20-10-3-11-24-14-4-1-2-5-14/h6-7,12,14H,1-5,8-11H2,(H,20,23)(H,21,22)
• InChIKey: VLQZOBYJSOWAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-[3-(cyclopentyloxy)propyl]-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8973714
• LogD (pH = 7.4): 2.1304746
• Log P: 2.134553
• 摩尔折射率: 89.5599 cm^3
• 极化性: 35.726933 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.83
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8