1-methyl-2-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 687103
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2oc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N3O/c1-13-9-10-14(22-13)12-21-11-5-8-17(21)18-19-15-6-3-4-7-16(15)20(18)2/h3-4,6-7,9-10,17H,5,8,11-12H2,1-2H3
• InChIKey: PJRKUXKOVQETMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(5-methyl-2-furyl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1462905
• LogD (pH = 7.4): 2.7660224
• Log P: 3.0997782
• 摩尔折射率: 87.1744 cm^3
• 极化性: 34.65638 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.12
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3