1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 438925
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(CC(=O)N2CC(C2)Oc2cc(ccc2)C)C(=O)CCc2c1cccc2
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-15-5-4-7-17(11-15)26-18-12-22(13-18)21(25)14-23-19-8-3-2-6-16(19)9-10-20(23)24/h2-8,11,18H,9-10,12-14H2,1H3
• InChIKey: LTHIDKDOEQGUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.232069
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.544791
• LogD (pH = 7.4): 2.544791
• Log P: 2.544791
• 摩尔折射率: 98.2966 cm^3
• 极化性: 38.040657 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.16
• LOG S: -4.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4