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

• ChemBase编号: 396620
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-22-17-6-4-3-5-16(17)21-19(22)14-9-11-23(12-10-14)20(24)18-8-7-15(26-18)13-25-2/h3-8,14H,9-13H2,1-2H3
• InChIKey: ARLPSLGLXPZIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8699123
• LogD (pH = 7.4): 2.0274925
• Log P: 2.029964
• 摩尔折射率: 98.8094 cm^3
• 极化性: 38.549164 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4