4-methyl-2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 824702
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2cc(oc2)CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H26N4O3/c1-15-4-2-5-18-20(15)24-21(23-18)19-6-3-7-26(19)22(27)16-12-17(29-14-16)13-25-8-10-28-11-9-25/h2,4-5,12,14,19H,3,6-11,13H2,1H3,(H,23,24)
• InChIKey: UZUJWRNYURMYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[5-(4-morpholinylmethyl)-3-furoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.9039955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7392373
• LogD (pH = 7.4): 2.260002
• Log P: 2.269454
• 摩尔折射率: 110.1155 cm^3
• 极化性: 43.03101 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.9
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4