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

• ChemBase编号: 501761
• 分子式: C27H28FN3O4
• 平均质量: 477.5273232
• 单一同位素质量: 477.20638461
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)COC)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(Cc2ccccc2OC)nc2c1ccc(c2)F
• InChI: InChI=1S/C27H28FN3O4/c1-33-17-21-8-10-25(35-21)27(32)30-13-11-20(12-14-30)31-23-9-7-19(28)16-22(23)29-26(31)15-18-5-3-4-6-24(18)34-2/h3-10,16,20H,11-15,17H2,1-2H3
• InChIKey: YLNLZJKTASSTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0257096
• LogD (pH = 7.4): 3.3820353
• Log P: 3.3895147
• 摩尔折射率: 129.9357 cm^3
• 极化性: 50.326263 Å^3
• 极化表面积: 69.73 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -6.21
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5