4-methyl-N-{3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 455332
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-6-8-17(9-7-15)21(25)22-11-10-20(24)23-13-19(14-23)26-18-5-3-4-16(2)12-18/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: NESOVTPFGHSSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 4-methyl-N-{3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl}benzamide
• 别名: 4-methyl-N-{3-[3-(3-methylphenoxy)-1-azetidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.962102
• LogD (pH = 7.4): 2.9621022
• Log P: 2.9621022
• 摩尔折射率: 100.7685 cm^3
• 极化性: 38.488945 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.88
• LOG S: -4.23
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6