1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 757246
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CC(C1)OCc1c(C)cccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-21-9-10-23(19)16(4)20(24)22-11-18(12-22)25-13-17-8-6-5-7-15(17)3/h5-10,14,16,18H,11-13H2,1-4H3
• InChIKey: VUENWDTXUPWVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}propan-1-one
• 别名: 2-isopropyl-1-(1-methyl-2-{3-[(2-methylbenzyl)oxy]-1-azetidinyl}-2-oxoethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2606707
• LogD (pH = 7.4): 3.0787466
• Log P: 3.2113569
• 摩尔折射率: 98.1442 cm^3
• 极化性: 38.00354 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6