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

• ChemBase编号: 460364
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)COC)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H29N3O5/c1-32-17-20-9-11-24(35-20)27(31)29-14-12-19(13-15-29)30-22-7-5-4-6-21(22)28-26(30)18-8-10-23(33-2)25(16-18)34-3/h4-11,16,19H,12-15,17H2,1-3H3
• InChIKey: OKVKZFDDNNGRLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0454245
• LogD (pH = 7.4): 3.1548986
• Log P: 3.1565073
• 摩尔折射率: 142.1215 cm^3
• 极化性: 52.08839 Å^3
• 极化表面积: 78.96 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: 7
• 质子供体: 0
• Log P: 2.83
• LOG S: -5.04
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4