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

• ChemBase编号: 458040
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)c2oc(cc2)COC)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(CCc2ccccc2OC)nc2c1cccc2
• InChI: InChI=1S/C28H31N3O4/c1-33-19-22-12-13-26(35-22)28(32)30-17-15-21(16-18-30)31-24-9-5-4-8-23(24)29-27(31)14-11-20-7-3-6-10-25(20)34-2/h3-10,12-13,21H,11,14-19H2,1-2H3
• InChIKey: WKSZJTPRGRGBHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1235144
• LogD (pH = 7.4): 3.675252
• Log P: 3.6913815
• 摩尔折射率: 134.3203 cm^3
• 极化性: 52.428436 Å^3
• 极化表面积: 69.73 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -6.54
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6