3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 721448
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-15-6-5-9-17(12-15)27-18-13-24(14-18)22(26)19-10-11-20(23-21(19)25)16-7-3-2-4-8-16/h2-12,18H,13-14H2,1H3,(H,23,25)
• InChIKey: MRYGTBUEYKGDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5881226
• LogD (pH = 7.4): 2.5873811
• Log P: 2.5881321
• 摩尔折射率: 104.7129 cm^3
• 极化性: 39.483524 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4