2-cyclobutyl-5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 363838
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)COC)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1
• InChI: InChI=1S/C23H26FN3O3/c1-29-14-18-6-8-21(30-18)23(28)26-11-9-17(10-12-26)27-20-7-5-16(24)13-19(20)25-22(27)15-3-2-4-15/h5-8,13,15,17H,2-4,9-12,14H2,1H3
• InChIKey: ARWOOXXTMLKSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclobutyl-5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-cyclobutyl-5-fluoro-1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4572217
• LogD (pH = 7.4): 2.92541
• Log P: 2.937211
• 摩尔折射率: 110.7508 cm^3
• 极化性: 43.019096 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -6.18
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4