2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 483418
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2oc3c(c2C)ccc(c3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-14-16-11-10-15(28-3)13-20(16)29-21(14)23(27)26-12-6-9-19(26)22-24-17-7-4-5-8-18(17)25(22)2/h4-5,7-8,10-11,13,19H,6,9,12H2,1-3H3
• InChIKey: RWAAXDWMJJDJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-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): 3.5516229
• LogD (pH = 7.4): 3.6303303
• Log P: 3.6314404
• 摩尔折射率: 110.1859 cm^3
• 极化性: 44.14396 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.37
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3