1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 397947
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CC(n2c(ncc2)C)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-5-7-14(2)19(13)24-17-11-21(12-17)18(23)10-15(3)22-9-8-20-16(22)4/h5-9,15,17H,10-12H2,1-4H3
• InChIKey: KAXQHSZBNYJKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-1-methyl-3-oxopropyl}-2-methyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.523487
• LogD (pH = 7.4): 2.2987223
• Log P: 2.5326316
• 摩尔折射率: 93.5044 cm^3
• 极化性: 36.077496 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5