1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 788354
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-2-16-7-3-6-10-20(16)28-17-13-24(14-17)22(27)11-12-25-19-9-5-4-8-18(19)23-21(25)15-26/h3-10,17,26H,2,11-15H2,1H3
• InChIKey: VPNOJOYHZJPTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: (1-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5846875
• LogD (pH = 7.4): 2.6340144
• Log P: 2.634684
• 摩尔折射率: 106.3033 cm^3
• 极化性: 42.50952 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.78
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7