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

• ChemBase编号: 510393
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CC(C1)Oc1cccc(c1)C)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-15-5-4-6-16(11-15)27-17-12-23(13-17)21(26)9-10-24-19-8-3-2-7-18(19)22-20(24)14-25/h2-8,11,17,25H,9-10,12-14H2,1H3
• InChIKey: JQNHPQGDGQMKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: (1-{3-[3-(3-methylphenoxy)-1-azetidinyl]-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): 2.1401188
• LogD (pH = 7.4): 2.1894457
• Log P: 2.1901155
• 摩尔折射率: 101.7023 cm^3
• 极化性: 40.66639 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6