1-[(3R,4R)-4-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]oxolan-3-yl]-4-methylpiperazine

• ChemBase编号: 660626
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c2n([C@@H]3[C@@H](N4CCN(CC4)C)COC3)ccn2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1n1ccnc1c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H28N4O2/c1-15-4-5-20-17(12-15)16(2)21(28-20)22-23-6-7-26(22)19-14-27-13-18(19)25-10-8-24(3)9-11-25/h4-7,12,18-19H,8-11,13-14H2,1-3H3/t18-,19-/m0/s1
• InChIKey: RILLLDWARCEVHJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]oxolan-3-yl]-4-methylpiperazine
• IUPAC传统名: 1-[(3R,4R)-4-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]-4-methylpiperazine
• 别名: 1-{(3R*,4R*)-4-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]tetrahydrofuran-3-yl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5106675
• LogD (pH = 7.4): 2.3298564
• Log P: 2.9759872
• 摩尔折射率: 120.2962 cm^3
• 极化性: 44.12635 Å^3
• 极化表面积: 46.67 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.0
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 3